ID: ALA2403816

Max Phase: Preclinical

Molecular Formula: C28H28N8O

Molecular Weight: 492.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(-c2cccc(N)c2)n1

Standard InChI:  InChI=1S/C28H28N8O/c1-28(2,3)24-16-25(36(35-24)21-8-6-7-18(29)15-21)34-27(37)33-20-13-11-19(12-14-20)32-26-22-9-4-5-10-23(22)30-17-31-26/h4-17H,29H2,1-3H3,(H,30,31,32)(H2,33,34,37)

Standard InChI Key:  SHTNULLAAVPXRC-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: 492.59

Molecular Weight (Monoisotopic): 492.2386

AlogP: 6.08

#Rotatable Bonds: 5

Polar Surface Area: 122.78

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.57

CX Basic pKa: 4.43

CX LogP: 5.88

CX LogD: 5.88

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -1.74

References

1. Richters A, Ketzer J, Getlik M, Grütter C, Schneider R, Heuckmann JM, Heynck S, Sos ML, Gupta A, Unger A, Schultz-Fademrecht C, Thomas RK, Bauer S, Rauh D..  (2013)  Targeting gain of function and resistance mutations in Abl and KIT by hybrid compound design.,  56  (14): [PMID:23773153] [10.1021/jm4004076]

2. Richters A, Nguyen HD, Phan T, Simard JR, Grütter C, Engel J, Rauh D..  (2014)  Identification of type II and III DDR2 inhibitors.,  57  (10): [PMID:24754677] [10.1021/jm500167q]

Source

Source(1):

• Scientific Literature