ID: ALA209971

Max Phase: Preclinical

Molecular Formula: C29H31ClN6OS

Molecular Weight: 547.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(CN(C)C(=O)Nc3ccccc3Cl)s2)CC1

Standard InChI:  InChI=1S/C29H31ClN6OS/c1-34-11-13-36(14-12-34)17-19-7-9-22-20(15-19)16-23-27(22)32-33-28(23)26-10-8-21(38-26)18-35(2)29(37)31-25-6-4-3-5-24(25)30/h3-10,15H,11-14,16-18H2,1-2H3,(H,31,37)(H,32,33)

Standard InChI Key:  LPMGFAMWKXULFT-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: 547.13

Molecular Weight (Monoisotopic): 546.1969

AlogP: 5.77

#Rotatable Bonds: 6

Polar Surface Area: 67.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.69

CX Basic pKa: 7.86

CX LogP: 5.00

CX LogD: 4.69

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -1.85

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