ID: ALA549975

Max Phase: Preclinical

Molecular Formula: C19H22Cl2N2O

Molecular Weight: 365.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C(=O)NC(C)(C)C)c1ccccc1Nc1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C19H22Cl2N2O/c1-12(18(24)23-19(2,3)4)13-8-5-6-11-16(13)22-17-14(20)9-7-10-15(17)21/h5-12,22H,1-4H3,(H,23,24)

Standard InChI Key:  YUOKWIGKXGRGFG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 365.30

Molecular Weight (Monoisotopic): 364.1109

AlogP: 5.76

#Rotatable Bonds: 4

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.27

CX LogD: 5.27

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -1.01

References

1. Sablone MR, Cesta MC, Moriconi A, Aramini A, Bizzarri C, Di Giacinto C, Di Bitondo R, Gloaguen I, Aschi M, Crucianelli M, Bertini R, Allegretti M..  (2009)  Structure-Activity Relationship of novel phenylacetic CXCR1 inhibitors.,  19  (15): [PMID:19560921] [10.1016/j.bmcl.2009.06.027]

Source

Source(1):

• Scientific Literature