ID: ALA4159820

Max Phase: Preclinical

Molecular Formula: C28H22ClN3O2

Molecular Weight: 467.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2nc(CNC(=O)/C=C/c3ccc(Cl)cc3)cc3c2[nH]c2ccccc23)cc1

Standard InChI:  InChI=1S/C28H22ClN3O2/c1-34-22-13-9-19(10-14-22)27-28-24(23-4-2-3-5-25(23)32-28)16-21(31-27)17-30-26(33)15-8-18-6-11-20(29)12-7-18/h2-16,32H,17H2,1H3,(H,30,33)/b15-8+

Standard InChI Key:  BPTZIKGWGZUMMF-OVCLIPMQSA-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: 467.96

Molecular Weight (Monoisotopic): 467.1401

AlogP: 6.37

#Rotatable Bonds: 6

Polar Surface Area: 67.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.09

CX Basic pKa: 3.86

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -0.52

References

1. Sathish M, Chetan Dushantrao S, Nekkanti S, Tokala R, Thatikonda S, Tangella Y, Srinivas G, Cherukommu S, Hari Krishna N, Shankaraiah N, Nagesh N, Kamal A..  (2018)  Synthesis of DNA interactive C3-trans-cinnamide linked β-carboline conjugates as potential cytotoxic and DNA topoisomerase I inhibitors.,  26  (17): [PMID:30172625] [10.1016/j.bmc.2018.08.031]

Source

Source(1):

• Scientific Literature