10-Benzyl-8-fluoro-2-(4-(4-methylpiperazin-1-yl)phenoxy)-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

ID: ALA4558528

PubChem CID: 146014465

Max Phase: Preclinical

Molecular Formula: C31H29FN4O2

Molecular Weight: 508.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Oc3ccc4c(c3)C(=O)N(Cc3ccccc3)c3cc(F)ccc3N4)cc2)CC1

Standard InChI:  InChI=1S/C31H29FN4O2/c1-34-15-17-35(18-16-34)24-8-10-25(11-9-24)38-26-12-14-28-27(20-26)31(37)36(21-22-5-3-2-4-6-22)30-19-23(32)7-13-29(30)33-28/h2-14,19-20,33H,15-18,21H2,1H3

Standard InChI Key:  ZPNTXOKOIHPCLI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4558528

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 508.60

Molecular Weight (Monoisotopic): 508.2275

AlogP: 6.27

#Rotatable Bonds: 5

Polar Surface Area: 48.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.83

CX LogP: 7.02

CX LogD: 6.45

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -1.15

References

1. De Clercq DJH, Heppner DE, To C, Jang J, Park E, Yun CH, Mushajiang M, Shin BH, Gero TW, Scott DA, Jänne PA, Eck MJ, Gray NS..  (2019)  Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.,  10  (11): [PMID:31749909] [10.1021/acsmedchemlett.9b00381]

2. Shaikh M, Shinde Y, Pawara R, Noolvi M, Surana S, Ahmad I, Patel H..  (2022)  Emerging Approaches to Overcome Acquired Drug Resistance Obstacles to Osimertinib in Non-Small-Cell Lung Cancer.,  65  (2.0): [PMID:34323489] [10.1021/acs.jmedchem.1c00876]

Source

Source(1):

• Scientific Literature