ID: ALA299026

Max Phase: Preclinical

Molecular Formula: C25H33Cl2N7O

Molecular Weight: 518.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1

Standard InChI:  InChI=1S/C25H33Cl2N7O/c1-6-34(7-2)13-9-12-28-23-29-15-16-14-17(20-18(26)10-8-11-19(20)27)22(30-21(16)31-23)32-24(35)33-25(3,4)5/h8,10-11,14-15H,6-7,9,12-13H2,1-5H3,(H3,28,29,30,31,32,33,35)

Standard InChI Key:  ULIJLYCJYRQKBG-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: 518.49

Molecular Weight (Monoisotopic): 517.2124

AlogP: 6.06

#Rotatable Bonds: 9

Polar Surface Area: 95.07

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.49

CX Basic pKa: 9.93

CX LogP: 4.95

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.30

References

1. Schroeder MC, Hamby JM, Connolly CJ, Grohar PJ, Winters RT, Barvian MR, Moore CW, Boushelle SL, Crean SM, Kraker AJ, Driscoll DL, Vincent PW, Elliott WL, Lu GH, Batley BL, Dahring TK, Major TC, Panek RL, Doherty AM, Showalter HD..  (2001)  Soluble 2-substituted aminopyrido[2,3-d]pyrimidin-7-yl ureas. Structure-activity relationships against selected tyrosine kinases and exploration of in vitro and in vivo anticancer activity.,  44  (12): [PMID:11384237] [10.1021/jm0004291]

2. Hamby JM, Connolly CJ, Schroeder MC, Winters RT, Showalter HD, Panek RL, Major TC, Olsewski B, Ryan MJ, Dahring T, Lu GH, Keiser J, Amar A, Shen C, Kraker AJ, Slintak V, Nelson JM, Fry DW, Bradford L, Hallak H, Doherty AM..  (1997)  Structure-activity relationships for a novel series of pyrido[2,3-d]pyrimidine tyrosine kinase inhibitors.,  40  (15): [PMID:9240345] [10.1021/jm970367n]

Source

Source(1):

• Scientific Literature