ID: ALA2418820

Max Phase: Preclinical

Molecular Formula: C17H21N3O2S

Molecular Weight: 331.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Nc2nc(C(=O)N3CCC(C)CC3)cs2)cc1

Standard InChI:  InChI=1S/C17H21N3O2S/c1-12-7-9-20(10-8-12)16(21)15-11-23-17(19-15)18-13-3-5-14(22-2)6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,18,19)

Standard InChI Key:  QHHMGNMLPPWWIO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 331.44

Molecular Weight (Monoisotopic): 331.1354

AlogP: 3.77

#Rotatable Bonds: 4

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.88

CX Basic pKa: 0.09

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.93

Np Likeness Score: -1.93

References

1. Washburn DG, Holt DA, Dodson J, McAtee JJ, Terrell LR, Barton L, Manns S, Waszkiewicz A, Pritchard C, Gillie DJ, Morrow DM, Davenport EA, Lozinskaya IM, Guss J, Basilla JB, Negron LK, Klein M, Willette RN, Fries RE, Jensen TC, Xu X, Schnackenberg CG, Marino JP..  (2013)  The discovery of potent blockers of the canonical transient receptor channels, TRPC3 and TRPC6, based on an anilino-thiazole pharmacophore.,  23  (17): [PMID:23886683] [10.1016/j.bmcl.2013.06.047]

Source

Source(1):

• Scientific Literature