N-[1-(2-anilino-2-oxo-ethyl)-2-oxo-indolin-3-ylidene]amino]-3-benzamido-benzamide

ID: ALA5190272

Chembl Id: CHEMBL5190272

Cas Number: 329706-62-9

PubChem CID: 1083415

Max Phase: Preclinical

Molecular Formula: C30H23N5O4

Molecular Weight: 517.55

Names and Identifiers

Canonical SMILES:  O=C(CN1C(=O)/C(=N/NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c2ccccc21)Nc1ccccc1

Standard InChI:  InChI=1S/C30H23N5O4/c36-26(31-22-13-5-2-6-14-22)19-35-25-17-8-7-16-24(25)27(30(35)39)33-34-29(38)21-12-9-15-23(18-21)32-28(37)20-10-3-1-4-11-20/h1-18H,19H2,(H,31,36)(H,32,37)(H,34,38)/b33-27+

Standard InChI Key:  DUXIDJFLWMQRQM-MUGXBBEHSA-N

Alternative Forms

1. Parent:

   

   ALA5190272

   N-[3-({2-[1-(2-anilino-2-oxoethyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]hydrazino}carbonyl)phenyl]benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 517.55

Molecular Weight (Monoisotopic): 517.1750

AlogP: 4.06

#Rotatable Bonds: 7

Polar Surface Area: 119.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.21

CX Basic pKa:

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -1.63

References

1. Xiong F, Kong L, Chen L, Xue M, Cao F, Zhang S, Li H, Yan H, Li Y, Zuo Z..  (2022)  Discovery of potential novel CRBN modulators by virtual screening and bioassay.,  236  [PMID:35413617] [10.1016/j.ejmech.2022.114355]

Source

Source(1):

• Scientific Literature