ID: ALA427267

Max Phase: Preclinical

Molecular Formula: C26H21N5OS

Molecular Weight: 451.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cccnc5)cnc(N)c34)cc2)c1

Standard InChI:  InChI=1S/C26H21N5OS/c1-16-4-2-6-20(12-16)31-26(32)30-19-9-7-17(8-10-19)22-15-33-24-21(14-29-25(27)23(22)24)18-5-3-11-28-13-18/h2-15H,1H3,(H2,27,29)(H2,30,31,32)

Standard InChI Key:  FFQLXAQWHRYUNK-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: 451.56

Molecular Weight (Monoisotopic): 451.1467

AlogP: 6.56

#Rotatable Bonds: 4

Polar Surface Area: 92.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.49

CX Basic pKa: 5.32

CX LogP: 5.13

CX LogD: 5.13

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -1.36

References

1. Heyman HR, Frey RR, Bousquet PF, Cunha GA, Moskey MD, Ahmed AA, Soni NB, Marcotte PA, Pease LJ, Glaser KB, Yates M, Bouska JJ, Albert DH, Black-Schaefer CL, Dandliker PJ, Stewart KD, Rafferty P, Davidsen SK, Michaelides MR, Curtin ML..  (2007)  Thienopyridine urea inhibitors of KDR kinase.,  17  (5): [PMID:17188869] [10.1016/j.bmcl.2006.12.015]

Source

Source(1):

• Scientific Literature