ID: ALA117594

Max Phase: Preclinical

Molecular Formula: C19H27Cl2N7O3

Molecular Weight: 435.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cn1cc(NC(=O)c2cc(NC(=O)CCCCl)cn2C)cc1C(=O)NCCC(=N)N

Standard InChI:  InChI=1S/C19H26ClN7O3.ClH/c1-26-11-13(9-14(26)18(29)23-7-5-16(21)22)25-19(30)15-8-12(10-27(15)2)24-17(28)4-3-6-20;/h8-11H,3-7H2,1-2H3,(H3,21,22)(H,23,29)(H,24,28)(H,25,30);1H

Standard InChI Key:  XAWZKXXPCNXZJC-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

Properties

Molecular Weight: 435.92

Molecular Weight (Monoisotopic): 435.1786

AlogP: 1.63

#Rotatable Bonds: 10

Polar Surface Area: 147.03

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.63

CX Basic pKa: 12.53

CX LogP: -0.35

CX LogD: -2.55

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.22

Np Likeness Score: -0.84

References

1. Krowicki K, Balzarini J, De Clercq E, Newman RA, Lown JW..  (1988)  Novel DNA groove binding alkylators: design, synthesis, and biological evaluation.,  31  (2): [PMID:2828620] [10.1021/jm00397a012]

Source

Source(1):

• Scientific Literature