ID: ALA209922

Max Phase: Preclinical

Molecular Formula: C28H29ClN6OS

Molecular Weight: 533.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Nc5ccccc5Cl)s4)n[nH]c2-3)CC1

Standard InChI:  InChI=1S/C28H29ClN6OS/c1-34-10-12-35(13-11-34)17-18-6-8-21-19(14-18)15-22-26(21)32-33-27(22)25-9-7-20(37-25)16-30-28(36)31-24-5-3-2-4-23(24)29/h2-9,14H,10-13,15-17H2,1H3,(H,32,33)(H2,30,31,36)

Standard InChI Key:  UQFZISWYRJDTJJ-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: 533.10

Molecular Weight (Monoisotopic): 532.1812

AlogP: 5.43

#Rotatable Bonds: 6

Polar Surface Area: 76.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.77

CX Basic pKa: 7.92

CX LogP: 4.76

CX LogD: 4.43

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.81

References

1. Dinges J, Ashworth KL, Akritopoulou-Zanze I, Arnold LD, Baumeister SA, Bousquet PF, Cunha GA, Davidsen SK, Djuric SW, Gracias VJ, Michaelides MR, Rafferty P, Sowin TJ, Stewart KD, Xia Z, Zhang HQ..  (2006)  1,4-Dihydroindeno[1,2-c]pyrazoles as novel multitargeted receptor tyrosine kinase inhibitors.,  16  (16): [PMID:16759855] [10.1016/j.bmcl.2006.05.066]

Source

Source(1):

• Scientific Literature