ID: ALA5172386

Max Phase: Preclinical

Molecular Formula: C19H13NO3

Molecular Weight: 303.32

Representations

Canonical SMILES:  Cc1ccc2[nH]cc(C(=O)c3cc(=O)oc4ccccc34)c2c1

Standard InChI:  InChI=1S/C19H13NO3/c1-11-6-7-16-13(8-11)15(10-20-16)19(22)14-9-18(21)23-17-5-3-2-4-12(14)17/h2-10,20H,1H3

Standard InChI Key:  KLSZUIBNCIVMEI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 303.32

Molecular Weight (Monoisotopic): 303.0895

AlogP: 3.81

#Rotatable Bonds: 2

Polar Surface Area: 63.07

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.49

CX Basic pKa:

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.45

Np Likeness Score: -0.30

References

1. Song J, Guan YF, Liu WB, Song CH, Tian XY, Zhu T, Fu XJ, Qi YQ, Zhang SY..  (2022)  Discovery of novel coumarin-indole derivatives as tubulin polymerization inhibitors with potent anti-gastric cancer activities.,  238  [PMID:35605363] [10.1016/j.ejmech.2022.114467]

Source

Source(1):

• Scientific Literature