N-(3-(4-isopropoxy-6-(4-(4-methylpiperazin-1-yl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl)acrylamide

ID: ALA4799276

Chembl Id: CHEMBL4799276

PubChem CID: 162676678

Max Phase: Preclinical

Molecular Formula: C29H32N6O2

Molecular Weight: 496.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OC(C)C)c23)c1

Standard InChI:  InChI=1S/C29H32N6O2/c1-5-24(36)32-22-8-6-7-21(17-22)25-26-28(30-18-31-29(26)37-19(2)3)33-27(25)20-9-11-23(12-10-20)35-15-13-34(4)14-16-35/h5-12,17-19H,1,13-16H2,2-4H3,(H,32,36)(H,30,31,33)

Standard InChI Key:  SNPHORMIAYSVQZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4799276

   ---

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: 496.62

Molecular Weight (Monoisotopic): 496.2587

AlogP: 4.96

#Rotatable Bonds: 7

Polar Surface Area: 86.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.70

CX Basic pKa: 7.85

CX LogP: 4.89

CX LogD: 4.28

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -1.05

References

1. Lategahn J,Hardick J,Grabe T,Niggenaber J,Jeyakumar K,Keul M,Tumbrink HL,Becker C,Hodson L,Kirschner T,Klövekorn P,Ketzer J,Baumann M,Terheyden S,Unger A,Weisner J,Müller MP,van Otterlo WAL,Bauer S,Rauh D.  (2020)  Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.,  63  (20.0): [PMID:32931277] [10.1021/acs.jmedchem.0c00870]

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