ID: ALA2401993

Max Phase: Preclinical

Molecular Formula: C25H25N3O3S

Molecular Weight: 447.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C(=O)N(C)C)cc2)s1

Standard InChI:  InChI=1S/C25H25N3O3S/c1-15-4-5-18(23(29)26-19-10-11-19)14-20(15)27-24(30)22-13-12-21(32-22)16-6-8-17(9-7-16)25(31)28(2)3/h4-9,12-14,19H,10-11H2,1-3H3,(H,26,29)(H,27,30)

Standard InChI Key:  UKKGLZFUGQGJSZ-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: 447.56

Molecular Weight (Monoisotopic): 447.1617

AlogP: 4.57

#Rotatable Bonds: 6

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -1.68

References

1. Wrobleski ST, Lin S, Dhar TG, Dyckman AJ, Li T, Pitt S, Zhang R, Fan Y, Doweyko AM, Tokarski JS, Kish KF, Kiefer SE, Sack JS, Newitt JA, Witmer MR, McKinnon M, Barrish JC, Dodd JH, Schieven GL, Leftheris K..  (2013)  The identification of novel p38α isoform selective kinase inhibitors having an unprecedented p38α binding mode.,  23  (14): [PMID:23746475] [10.1016/j.bmcl.2013.05.047]

Source

Source(1):

• Scientific Literature