ID: ALA5279709

Max Phase: Preclinical

Molecular Formula: C16H16N2O2S

Molecular Weight: 300.38

Representations

Canonical SMILES:  Cc1csc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12

Standard InChI:  InChI=1S/C16H16N2O2S/c1-9-8-21-13-12(9)17-14(18-15(13)19)10-4-6-11(7-5-10)16(2,3)20/h4-8,20H,1-3H3,(H,17,18,19)

Standard InChI Key:  ZJHLKLRWORVGKO-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: 300.38

Molecular Weight (Monoisotopic): 300.0932

AlogP: 3.19

#Rotatable Bonds: 2

Polar Surface Area: 65.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.16

CX Basic pKa: 0.85

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -0.80

References

1. Buchstaller HP, Anlauf U, Dorsch D, Kögler S, Kuhn D, Lehmann M, Leuthner B, Lodholz S, Musil D, Radtki D, Rettig C, Ritzert C, Rohdich F, Schneider R, Wegener A, Weigt S, Wilkinson K, Esdar C..  (2021)  Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models.,  64  (14.0): [PMID:34255518] [10.1021/acs.jmedchem.1c00800]

Source

Source(1):

• Scientific Literature