ID: ALA5184465

Max Phase: Preclinical

Molecular Formula: C17H16F2N4OS

Molecular Weight: 362.40

Representations

Canonical SMILES:  C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2ncccc12

Standard InChI:  InChI=1S/C17H16F2N4OS/c1-10(8-24)21-16-12-5-3-7-20-15(12)22-17(23-16)25-9-11-4-2-6-13(18)14(11)19/h2-7,10,24H,8-9H2,1H3,(H,20,21,22,23)/t10-/m1/s1

Standard InChI Key:  CMLHBXOFXLCXGW-SNVBAGLBSA-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: 362.40

Molecular Weight (Monoisotopic): 362.1013

AlogP: 3.39

#Rotatable Bonds: 6

Polar Surface Area: 70.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.08

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -1.64

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