distamycin derivative

ID: ALA554768

Chembl Id: CHEMBL554768

PubChem CID: 14526086

Max Phase: Preclinical

Molecular Formula: C30H37Cl3N10O4S

Molecular Weight: 703.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(N(CCCl)CCCl)cs4)cn3C)cn2C)cc1C(=O)NCCC(=N)N

Standard InChI:  InChI=1S/C30H36Cl2N10O4S.ClH/c1-39-14-18(10-22(39)27(43)35-7-4-26(33)34)36-28(44)23-11-19(15-40(23)2)37-29(45)24-12-20(16-41(24)3)38-30(46)25-13-21(17-47-25)42(8-5-31)9-6-32;/h10-17H,4-9H2,1-3H3,(H3,33,34)(H,35,43)(H,36,44)(H,37,45)(H,38,46);1H

Standard InChI Key:  YSJKNDUAZVILMW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 703.66

Molecular Weight (Monoisotopic): 702.2019

AlogP: 3.86

#Rotatable Bonds: 15

Polar Surface Area: 184.30

Molecular Species: BASE

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 12.56

CX LogP: 2.32

CX LogD: -0.09

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.06

Np Likeness Score: -0.67

References

1. Arcamone FM, Animati F, Barbieri B, Configliacchi E, D'Alessio R, Geroni C, Giuliani FC, Lazzari E, Menozzi M, Mongelli N..  (1989)  Synthesis, DNA-binding properties, and antitumor activity of novel distamycin derivatives.,  32  (4): [PMID:2590277] [10.1021/jm00124a008]

Source

Source(1):

• Scientific Literature