ID: ALA4848035

Max Phase: Preclinical

Molecular Formula: C14H14ClN5S

Molecular Weight: 319.82

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c(Cc2cccs2)c(-c2cc(Cl)nc(N)n2)nn1C

Standard InChI:  InChI=1S/C14H14ClN5S/c1-8-10(6-9-4-3-5-21-9)13(19-20(8)2)11-7-12(15)18-14(16)17-11/h3-5,7H,6H2,1-2H3,(H2,16,17,18)

Standard InChI Key:  JQJMCWHQDZMPPU-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: 319.82

Molecular Weight (Monoisotopic): 319.0658

AlogP: 3.07

#Rotatable Bonds: 3

Polar Surface Area: 69.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.60

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: -2.02

References

1. Fushimi M, Buck H, Balbach M, Gorovyy A, Ferreira J, Rossetti T, Kaur N, Levin LR, Buck J, Quast J, van den Heuvel J, Steegborn C, Finkin-Groner E, Kargman S, Michino M, Foley MA, Miller M, Liverton NJ, Huggins DJ, Meinke PT..  (2021)  Discovery of TDI-10229: A Potent and Orally Bioavailable Inhibitor of Soluble Adenylyl Cyclase (sAC, ADCY10).,  12  (8.0): [PMID:34413957] [10.1021/acsmedchemlett.1c00273]

Source

Source(1):

• Scientific Literature