(2-{bis[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}ethyl)bis[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine hydrate

• ChemBase ID: 154524
• Molecular Formular: C38H42N10O
• Molecular Mass: 654.80648
• Monoisotopic Mass: 654.35430601
• SMILES: Cc1ccc2c(c1)nc([nH]2)CN(CCN(Cc1[nH]c2ccc(cc2n1)C)Cc1[nH]c2ccc(cc2n1)C)Cc1[nH]c2ccc(cc2n1)C.O
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(Cc1nc2c([nH]1)ccc(c2)C)CCN(Cc1nc2c([nH]1)ccc(c2)C)Cc1nc2c([nH]1)ccc(c2)C.O
• InChI: InChI=1S/C38H40N10.H2O/c1-23-5-9-27-31(15-23)43-35(39-27)19-47(20-36-40-28-10-6-24(2)16-32(28)44-36)13-14-48(21-37-41-29-11-7-25(3)17-33(29)45-37)22-38-42-30-12-8-26(4)18-34(30)46-38;/h5-12,15-18H,13-14,19-22H2,1-4H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46);1H2
• InChIKey: AFSOHVUGOYTFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{bis[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}ethyl)bis[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine hydrate
• IUPAC Traditional name: (2-{bis[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}ethyl)bis[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine hydrate
• Synonyms: N1,N2-bis((3-imino-6-methyl-3H-indol-2-yl)methyl)-N1,N2-bis((6-methyl-1H-benzo[d]imidazol-2-yl)methyl)ethane-1,2-diamine hydrate; NSC348884 hydrate

Database IDs

• PubChem SID: 162248663
• PubChem CID: 57347650

CALCULATED PROPERTIES

• Acid pKa: 11.4493885
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 5.179649
• LogD (pH = 7.4): 6.5573936
• Log P: 6.5980906
• Molar Refractivity: 189.5724 cm^3
• Polarizability: 77.72633 Å^3
• Polar Surface Area: 121.2 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL
• Apperance: white

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C38H40N10 · xH2O

DETAILS

Sigma Aldrich - N3414

Biochem/physiol Actions
NSC 348884 is a putative inhibitor of nucleophosmin (NPM). NSC 348884 inhibits NMP oligomer formation, up-regulates p53 and induces apoptosis.