ID: ALA2023501

Max Phase: Preclinical

Molecular Formula: C22H20F2N6O3S

Molecular Weight: 486.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4cccnc4)nc3n(C)c2=O)c1F

Standard InChI:  InChI=1S/C22H20F2N6O3S/c1-3-9-34(32,33)29-17-7-6-16(23)18(19(17)24)15-10-13-11-26-22(27-14-5-4-8-25-12-14)28-20(13)30(2)21(15)31/h4-8,10-12,29H,3,9H2,1-2H3,(H,26,27,28)

Standard InChI Key:  DZCOPPRDWYYOQH-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: 486.50

Molecular Weight (Monoisotopic): 486.1286

AlogP: 3.56

#Rotatable Bonds: 7

Polar Surface Area: 118.87

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.96

CX Basic pKa: 5.27

CX LogP: 2.39

CX LogD: 2.38

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -1.64

References

1. Ren L, Ahrendt KA, Grina J, Laird ER, Buckmelter AJ, Hansen JD, Newhouse B, Moreno D, Wenglowsky S, Dinkel V, Gloor SL, Hastings G, Rana S, Rasor K, Risom T, Sturgis HL, Voegtli WC, Mathieu S..  (2012)  The discovery of potent and selective pyridopyrimidin-7-one based inhibitors of B-RafV600E kinase.,  22  (10): [PMID:22534450] [10.1016/j.bmcl.2012.04.015]

2. Hu CQ, Li K, Yao TT, Hu YZ, Ying HZ, Dong XW..  (2017)  Integrating docking scores and key interaction profiles to improve the accuracy of molecular docking: towards novel B-Raf^V600E inhibitors.,  8  (9): [PMID:30108894] [10.1039/C7MD00229G]

Source

Source(1):

• Scientific Literature