ID: ALA4847756

Max Phase: Preclinical

Molecular Formula: C14H15N5S

Molecular Weight: 285.38

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(-c2nn(C)cc2Cc2cccs2)nc(N)n1

Standard InChI:  InChI=1S/C14H15N5S/c1-9-6-12(17-14(15)16-9)13-10(8-19(2)18-13)7-11-4-3-5-20-11/h3-6,8H,7H2,1-2H3,(H2,15,16,17)

Standard InChI Key:  LWLXLTBEEMFFDV-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: 285.38

Molecular Weight (Monoisotopic): 285.1048

AlogP: 2.42

#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: 3.53

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: -2.15

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