N-(2-methyl-1,3-dioxoisoindolin-5-yl)-2-((4-oxo-3-(4-sulfamoylphenyl)-3,4-dihydrobenzo[g]quinazolin-2-yl)thio)acetamide

ID: ALA5270336

Chembl Id: CHEMBL5270336

Max Phase: Preclinical

Molecular Formula: C29H21N5O6S2

Molecular Weight: 599.65

Names and Identifiers

Canonical SMILES:  CN1C(=O)c2ccc(NC(=O)CSc3nc4cc5ccccc5cc4c(=O)n3-c3ccc(S(N)(=O)=O)cc3)cc2C1=O

Standard InChI:  InChI=1S/C29H21N5O6S2/c1-33-26(36)21-11-6-18(14-22(21)27(33)37)31-25(35)15-41-29-32-24-13-17-5-3-2-4-16(17)12-23(24)28(38)34(29)19-7-9-20(10-8-19)42(30,39)40/h2-14H,15H2,1H3,(H,31,35)(H2,30,39,40)

Standard InChI Key:  DNKTWNWFBPHCAE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270336

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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: 599.65

Molecular Weight (Monoisotopic): 599.0933

AlogP: 3.14

#Rotatable Bonds: 6

Polar Surface Area: 161.53

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.12

CX Basic pKa: ┄

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.13

Np Likeness Score: -1.82

References

1. Bhatia P, Sharma V, Alam O, Manaithiya A, Alam P, Kahksha, Alam MT, Imran M..  (2020)  Novel quinazoline-based EGFR kinase inhibitors: A review focussing on SAR and molecular docking studies (2015-2019).,  204  [PMID:32739648] [10.1016/j.ejmech.2020.112640]

Source

Source(1):

• Scientific Literature