N-{3-{4-{{4-[(1,3-Dioxoisoindolin-2-yl)methoxy]phenyl}amino}-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}phenyl}acrylamide

ID: ALA4800516

Chembl Id: CHEMBL4800516

PubChem CID: 162676593

Max Phase: Preclinical

Molecular Formula: C41H36N8O4

Molecular Weight: 704.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(OCN5C(=O)c6ccccc6C5=O)cc4)c23)c1

Standard InChI:  InChI=1S/C41H36N8O4/c1-3-34(50)44-29-8-6-7-27(23-29)35-36-38(42-24-43-39(36)46-37(35)26-11-15-30(16-12-26)48-21-19-47(2)20-22-48)45-28-13-17-31(18-14-28)53-25-49-40(51)32-9-4-5-10-33(32)41(49)52/h3-18,23-24H,1,19-22,25H2,2H3,(H,44,50)(H2,42,43,45,46)

Standard InChI Key:  YGQWGSRFNUZVQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4800516

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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: 704.79

Molecular Weight (Monoisotopic): 704.2860

AlogP: 6.54

#Rotatable Bonds: 10

Polar Surface Area: 135.79

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.32

CX Basic pKa: 7.87

CX LogP: 6.41

CX LogD: 5.81

Aromatic Rings: 6

Heavy Atoms: 53

QED Weighted: 0.11

Np Likeness Score: -0.93

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