N-(4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl)-5-(4-fluorophenyl)-1-isopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide

ID: ALA4871361

Chembl Id: CHEMBL4871361

PubChem CID: 164620325

Max Phase: Preclinical

Molecular Formula: C27H21F3N6O2

Molecular Weight: 518.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1cc(C(=O)Nc2cc(F)c(-c3c[nH]c4ncnc(N)c34)cc2F)c(=O)c(-c2ccc(F)cc2)c1

Standard InChI:  InChI=1S/C27H21F3N6O2/c1-13(2)36-10-18(14-3-5-15(28)6-4-14)24(37)19(11-36)27(38)35-22-8-20(29)16(7-21(22)30)17-9-32-26-23(17)25(31)33-12-34-26/h3-13H,1-2H3,(H,35,38)(H3,31,32,33,34)

Standard InChI Key:  NHYCOOHRGHVZOI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4871361

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 518.50

Molecular Weight (Monoisotopic): 518.1678

AlogP: 5.29

#Rotatable Bonds: 5

Polar Surface Area: 118.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.18

CX Basic pKa: 6.64

CX LogP: 4.50

CX LogD: 4.43

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.03

References

1. Xu D, Sun D, Wang W, Peng X, Zhan Z, Ji Y, Shen Y, Geng M, Ai J, Duan W..  (2021)  Discovery of pyrrolo[2,3-d]pyrimidine derivatives as potent Axl inhibitors: Design, synthesis and biological evaluation.,  220  [PMID:33957388] [10.1016/j.ejmech.2021.113497]

Source

Source(1):

• Scientific Literature