ID: ALA5275839

Max Phase: Preclinical

Molecular Formula: C25H28F3N5O3

Molecular Weight: 503.53

Representations

Canonical SMILES:  CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)(F)CO)c4F)ncnc3n(C)c2=O)CC1

Standard InChI:  InChI=1S/C25H28F3N5O3/c1-14(17-5-4-6-20(21(17)26)25(27,28)12-34)31-22-19-11-18(16-7-9-33(10-8-16)15(2)35)24(36)32(3)23(19)30-13-29-22/h4-6,11,13-14,16,34H,7-10,12H2,1-3H3,(H,29,30,31)/t14-/m1/s1

Standard InChI Key:  WIDWSMBLKPHHHU-CQSZACIVSA-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: 503.53

Molecular Weight (Monoisotopic): 503.2144

AlogP: 3.45

#Rotatable Bonds: 6

Polar Surface Area: 100.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.58

CX Basic pKa: 2.96

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.53

Np Likeness Score: -0.93

References

1. Liu M, Zhou G, Su W, Gu Y, Gao M, Wang K, Huo R, Li Y, Zhou Z, Chen K, Zheng M, Zhang S, Xu T..  (2023)  Design, Synthesis, and Bioevaluation of Pyrido[2,3-d]pyrimidin-7-ones as Potent SOS1 Inhibitors.,  14  (2.0): [PMID:36793426] [10.1021/acsmedchemlett.2c00490]

Source

Source(1):

• Scientific Literature