ID: ALA4439397

Max Phase: Preclinical

Molecular Formula: C18H17N3O2S

Molecular Weight: 339.42

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(c1cc(-c2csc(-c3ccc(O)cc3)n2)c[nH]1)N1CCCC1

Standard InChI:  InChI=1S/C18H17N3O2S/c22-14-5-3-12(4-6-14)17-20-16(11-24-17)13-9-15(19-10-13)18(23)21-7-1-2-8-21/h3-6,9-11,19,22H,1-2,7-8H2

Standard InChI Key:  IRTUKVDABJKTBU-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: 339.42

Molecular Weight (Monoisotopic): 339.1041

AlogP: 3.75

#Rotatable Bonds: 3

Polar Surface Area: 69.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.25

CX Basic pKa: 1.60

CX LogP: 3.09

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -1.49

References

1. Ling T, Maier J, Das S, Budhraja A, Bassett R, Potts MB, Shelat A, Rankovic Z, Opferman JT, Rivas F..  (2019)  Identification of substituted 5-membered heterocyclic compounds as potential anti-leukemic agents.,  164  [PMID:30611980] [10.1016/j.ejmech.2018.12.059]

Source

Source(1):

• Scientific Literature