ID: ALA5195797

Max Phase: Preclinical

Molecular Formula: C15H14F2N4O2S

Molecular Weight: 352.37

Representations

Canonical SMILES:  C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2oncc12

Standard InChI:  InChI=1S/C15H14F2N4O2S/c1-8(6-22)19-13-10-5-18-23-14(10)21-15(20-13)24-7-9-3-2-4-11(16)12(9)17/h2-5,8,22H,6-7H2,1H3,(H,19,20,21)/t8-/m1/s1

Standard InChI Key:  ZLRWWDGGLOPBOT-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: 352.37

Molecular Weight (Monoisotopic): 352.0806

AlogP: 2.98

#Rotatable Bonds: 6

Polar Surface Area: 84.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.52

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