N-{5-{4-{{4-[(1,3-Dioxoisoindolin-2-yl)methyl]phenyl}amino}-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-(2-hydroxyethoxy)phenyl}-acrylamide

ID: ALA4783667

Chembl Id: CHEMBL4783667

PubChem CID: 162666308

Max Phase: Preclinical

Molecular Formula: C32H26N6O5

Molecular Weight: 574.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)ccc1OCCO

Standard InChI:  InChI=1S/C32H26N6O5/c1-2-27(40)37-25-15-20(9-12-26(25)43-14-13-39)24-16-33-29-28(24)30(35-18-34-29)36-21-10-7-19(8-11-21)17-38-31(41)22-5-3-4-6-23(22)32(38)42/h2-12,15-16,18,39H,1,13-14,17H2,(H,37,40)(H2,33,34,35,36)

Standard InChI Key:  LDZCMFQTVWKVEU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783667

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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: 574.60

Molecular Weight (Monoisotopic): 574.1965

AlogP: 4.66

#Rotatable Bonds: 10

Polar Surface Area: 149.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.60

CX Basic pKa: 5.51

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.14

Np Likeness Score: -0.82

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