ID: ALA93161

Max Phase: Preclinical

Molecular Formula: C29H30Cl2F2N6OS

Molecular Weight: 619.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NCc2nc(Sc3ccc(F)cc3F)c(N3CCN(CCN4CCCC4)CC3)cc2N1c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C29H30Cl2F2N6OS/c30-20-4-3-5-21(31)27(20)39-24-17-25(38-14-12-37(13-15-38)11-10-36-8-1-2-9-36)28(35-23(24)18-34-29(39)40)41-26-7-6-19(32)16-22(26)33/h3-7,16-17H,1-2,8-15,18H2,(H,34,40)

Standard InChI Key:  RYMVWMWRYADLJC-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: 619.57

Molecular Weight (Monoisotopic): 618.1547

AlogP: 6.40

#Rotatable Bonds: 7

Polar Surface Area: 54.95

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.15

CX LogP: 5.89

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: -1.45

References

1. Natarajan SR, Wisnoski DD, Singh SB, Stelmach JE, O'Neill EA, Schwartz CD, Thompson CM, Fitzgerald CE, O'Keefe SJ, Kumar S, Hop CE, Zaller DM, Schmatz DM, Doherty JB..  (2003)  p38MAP kinase inhibitors. Part 1: design and development of a new class of potent and highly selective inhibitors based on 3,4-dihydropyrido[3,2-d]pyrimidone scaffold.,  13  (2): [PMID:12482438] [10.1016/s0960-894x(02)00876-4]

Source

Source(1):

• Scientific Literature