ID: ALA5204675

Max Phase: Preclinical

Molecular Formula: C15H17N3O2S

Molecular Weight: 303.39

Representations

Canonical SMILES:  O=C(NCc1csc(-c2ccccc2)n1)N1CCOCC1

Standard InChI:  InChI=1S/C15H17N3O2S/c19-15(18-6-8-20-9-7-18)16-10-13-11-21-14(17-13)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,16,19)

Standard InChI Key:  INEGGDYGVZVKJI-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: 303.39

Molecular Weight (Monoisotopic): 303.1041

AlogP: 2.35

#Rotatable Bonds: 3

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.91

CX LogP: 1.58

CX LogD: 1.58

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.95

Np Likeness Score: -2.57

References

1. Lou S, Huang T, Qi J, Zhang T, Gao J, Cui S..  (2022)  Discovery of (2-phenylthiazol-4-yl)urea derivatives that induce neuronal differentiation from mesenchymal stem cells.,  69  [PMID:35580725] [10.1016/j.bmcl.2022.128798]

Source

Source(1):

• Scientific Literature