N-{3-{4-{[3-Chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-5-yl}phenyl}acrylamide

ID: ALA4787483

Chembl Id: CHEMBL4787483

PubChem CID: 162667731

Max Phase: Preclinical

Molecular Formula: C27H21ClN6O2

Molecular Weight: 496.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1

Standard InChI:  InChI=1S/C27H21ClN6O2/c1-2-24(35)33-18-8-5-6-17(12-18)21-14-30-26-25(21)27(32-16-31-26)34-19-9-10-23(22(28)13-19)36-15-20-7-3-4-11-29-20/h2-14,16H,1,15H2,(H,33,35)(H2,30,31,32,34)

Standard InChI Key:  GOAJIFLFYKGQGD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4787483

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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: 496.96

Molecular Weight (Monoisotopic): 496.1415

AlogP: 6.12

#Rotatable Bonds: 8

Polar Surface Area: 104.82

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.18

CX Basic pKa: 5.54

CX LogP: 5.23

CX LogD: 5.22

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -1.38

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]

Source

Source(1):

• Scientific Literature