ID: ALA4166187

Max Phase: Preclinical

Molecular Formula: C33H35N5O4

Molecular Weight: 565.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2CCC(CN3CCN(C)CC3)C2=O)cc1)c1ccccc1

Standard InChI:  InChI=1S/C33H35N5O4/c1-36-16-18-37(19-17-36)21-24-14-15-38(32(24)40)26-11-9-25(10-12-26)34-30(22-6-4-3-5-7-22)29-27-13-8-23(33(41)42-2)20-28(27)35-31(29)39/h3-13,20,24,34H,14-19,21H2,1-2H3,(H,35,39)/b30-29-

Standard InChI Key:  VPZDWQHUUTZTSQ-FLWNBWAVSA-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: 565.67

Molecular Weight (Monoisotopic): 565.2689

AlogP: 4.01

#Rotatable Bonds: 7

Polar Surface Area: 94.22

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: 8.42

CX LogP: 3.10

CX LogD: 2.04

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.33

Np Likeness Score: -0.82

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]

2. 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]

3. 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