ID: ALA209421

Max Phase: Preclinical

Molecular Formula: C30H34N6OS

Molecular Weight: 526.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1NC(=O)N(C)Cc1ccc(-c2[nH]nc3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)s1

Standard InChI:  InChI=1S/C30H34N6OS/c1-20-6-4-5-7-26(20)31-30(37)35(3)19-23-9-11-27(38-23)29-25-17-22-16-21(8-10-24(22)28(25)32-33-29)18-36-14-12-34(2)13-15-36/h4-11,16H,12-15,17-19H2,1-3H3,(H,31,37)(H,32,33)

Standard InChI Key:  DTQAVOXWSGVMDD-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: 526.71

Molecular Weight (Monoisotopic): 526.2515

AlogP: 5.43

#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: 4.91

CX LogD: 4.60

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -1.79

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