ID: ALA4168811

Max Phase: Preclinical

Molecular Formula: C31H30N4O5

Molecular Weight: 538.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN1CCOCC1)CC2)c1ccccc1

Standard InChI:  InChI=1S/C31H30N4O5/c1-39-31(38)22-8-10-24-25(17-22)33-30(37)28(24)29(21-5-3-2-4-6-21)32-23-9-7-20-11-12-35(26(20)18-23)27(36)19-34-13-15-40-16-14-34/h2-10,17-18,32H,11-16,19H2,1H3,(H,33,37)/b29-28-

Standard InChI Key:  FGFZBTQWDLZHSI-ZIADKAODSA-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: 538.60

Molecular Weight (Monoisotopic): 538.2216

AlogP: 3.63

#Rotatable Bonds: 6

Polar Surface Area: 100.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.86

CX Basic pKa: 5.32

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.37

Np Likeness Score: -1.14

References

1. Huang Z, Li H, Zhang Q, Lu F, Hong M, Zhang Z, Guo X, Zhu Y, Li S, Liu H..  (2017)  Discovery of Indolinone-Based Multikinase Inhibitors as Potential Therapeutics for Idiopathic Pulmonary Fibrosis.,  8  (11): [PMID:29152045] [10.1021/acsmedchemlett.7b00164]

Source

Source(1):

• Scientific Literature