ID: ALA2409420

Max Phase: Preclinical

Molecular Formula: C20H15Cl2N3O

Molecular Weight: 384.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1cc2cc(Cl)ccc2[nH]1)N1CC(CCl)c2c1ccc1[nH]ccc21

Standard InChI:  InChI=1S/C20H15Cl2N3O/c21-9-12-10-25(18-4-3-16-14(19(12)18)5-6-23-16)20(26)17-8-11-7-13(22)1-2-15(11)24-17/h1-8,12,23-24H,9-10H2

Standard InChI Key:  VZPWDHJYPPDQTA-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: 384.27

Molecular Weight (Monoisotopic): 383.0592

AlogP: 5.29

#Rotatable Bonds: 2

Polar Surface Area: 51.89

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.74

CX Basic pKa:

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: -0.91

References

1. Sheldrake HM, Travica S, Johansson I, Loadman PM, Sutherland M, Elsalem L, Illingworth N, Cresswell AJ, Reuillon T, Shnyder SD, Mkrtchian S, Searcey M, Ingelman-Sundberg M, Patterson LH, Pors K..  (2013)  Re-engineering of the duocarmycin structural architecture enables bioprecursor development targeting CYP1A1 and CYP2W1 for biological activity.,  56  (15): [PMID:23844629] [10.1021/jm4000209]

Source

Source(1):

• Scientific Literature