ID: ALA4575739

Max Phase: Preclinical

Molecular Formula: C16H17N3OS

Molecular Weight: 299.40

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)s1

Standard InChI:  InChI=1S/C16H17N3OS/c1-11-4-5-15(21-11)12-8-14-13(17-9-12)6-7-19(14)10-16(20)18(2)3/h4-9H,10H2,1-3H3

Standard InChI Key:  QLVPQOVZXHEIDR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 299.40

Molecular Weight (Monoisotopic): 299.1092

AlogP: 3.16

#Rotatable Bonds: 3

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.07

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -2.09

References

1. Chrovian CC, Soyode-Johnson A, Wall JL, Rech JC, Schoellerman J, Lord B, Coe KJ, Carruthers NI, Nguyen L, Jiang X, Koudriakova T, Balana B, Letavic MA..  (2019)  1H-Pyrrolo[3,2-b]pyridine GluN2B-Selective Negative Allosteric Modulators.,  10  (3): [PMID:30891123] [10.1021/acsmedchemlett.8b00542]

Source

Source(1):

• Scientific Literature