ID: ALA49378

Max Phase: Preclinical

Molecular Formula: C34H37Cl3N4O4

Molecular Weight: 672.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CCCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21

Standard InChI:  InChI=1S/C34H37Cl3N4O4/c1-2-45-34(44)29(21-24-10-13-27(14-11-24)40(19-16-35)20-17-36)39-31(42)9-6-18-41-30-15-12-26(37)22-28(30)33(38-23-32(41)43)25-7-4-3-5-8-25/h3-5,7-8,10-15,22,29H,2,6,9,16-21,23H2,1H3,(H,39,42)/t29-/m1/s1

Standard InChI Key:  IDHGEFGDZPCYJX-GDLZYMKVSA-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

Properties

Molecular Weight: 672.05

Molecular Weight (Monoisotopic): 670.1880

AlogP: 5.88

#Rotatable Bonds: 15

Polar Surface Area: 91.31

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.86

CX Basic pKa: 3.04

CX LogP: 6.14

CX LogD: 6.14

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: -0.74

References

1. Kupczyk-Subotkowska L, Siahaan TJ, Basile AS, Friedman HS, Higgins PE, Song D, Gallo JM..  (1997)  Modulation of melphalan resistance in glioma cells with a peripheral benzodiazepine receptor ligand-melphalan conjugate.,  40  (11): [PMID:9171882] [10.1021/jm960592p]

Source

Source(1):

• Scientific Literature