ID: ALA5186932

Max Phase: Preclinical

Molecular Formula: C15H14F2N4OS2

Molecular Weight: 368.43

Representations

Canonical SMILES:  C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2ncsc12

Standard InChI:  InChI=1S/C15H14F2N4OS2/c1-8(5-22)19-14-12-13(18-7-24-12)20-15(21-14)23-6-9-3-2-4-10(16)11(9)17/h2-4,7-8,22H,5-6H2,1H3,(H,19,20,21)/t8-/m1/s1

Standard InChI Key:  UDCSAFOSROJLQM-MRVPVSSYSA-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: 368.43

Molecular Weight (Monoisotopic): 368.0577

AlogP: 3.45

#Rotatable Bonds: 6

Polar Surface Area: 70.93

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.60

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -1.71

References

1. Van Hoof M, Boon K, Van Loy T, Schols D, Dehaen W, De Jonghe S..  (2022)  Identification of novel chemotypes as CXCR2 antagonists via a scaffold hopping approach from a thiazolo[4,5-d]pyrimidine.,  235  [PMID:35313168] [10.1016/j.ejmech.2022.114268]

Source

Source(1):

• Scientific Literature