N-[4-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-a]pyridin-6-yl}oxy)3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-1,2-dihydropyridine-3-carboxamide hydrochloride

ID: ALA3765306

Chembl Id: CHEMBL3765306

PubChem CID: 127041352

Max Phase: Preclinical

Molecular Formula: C30H26ClFN5O4+

Molecular Weight: 538.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=[N+](c2ccccc2)C(=O)C(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)C=C1.Cl

Standard InChI:  InChI=1S/C30H24FN5O4.ClH/c1-18-7-12-23(30(39)36(18)21-5-3-2-4-6-21)29(38)32-20-10-13-25(24(31)15-20)40-22-11-14-27-33-26(17-35(27)16-22)34-28(37)19-8-9-19;/h2-7,10-17,19,23H,8-9H2,1H3,(H-,32,34,37,38);1H/p+1

Standard InChI Key:  BIEQEAYPFKISHJ-UHFFFAOYSA-O

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

Calculated Properties

Molecular Weight: 538.56

Molecular Weight (Monoisotopic): 538.1885

AlogP: 5.07

#Rotatable Bonds: 7

Polar Surface Area: 104.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.90

CX Basic pKa: 3.26

CX LogP: 1.27

CX LogD: 1.32

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -1.31

References

1. Zhang J, Jiang X, Jiang Y, Guo M, Zhang S, Li J, He J, Liu J, Wang J, Ouyang L..  (2016)  Recent advances in the development of dual VEGFR and c-Met small molecule inhibitors as anticancer drugs.,  108  [PMID:26717201] [10.1016/j.ejmech.2015.12.016]

Source

Source(1):

• Scientific Literature