(Z)-3-Oxo-2-(4-(3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]-triazolo[4,3-a]pyrazine-7-carbonyl)benzylidene)-2,3-dihydrobenzofuran-7-carboxamide

ID: ALA4519178

Chembl Id: CHEMBL4519178

PubChem CID: 155541643

Max Phase: Preclinical

Molecular Formula: C23H16F3N5O4

Molecular Weight: 483.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)cc1)C2=O

Standard InChI:  InChI=1S/C23H16F3N5O4/c24-23(25,26)22-29-28-17-11-30(8-9-31(17)22)21(34)13-6-4-12(5-7-13)10-16-18(32)14-2-1-3-15(20(27)33)19(14)35-16/h1-7,10H,8-9,11H2,(H2,27,33)/b16-10-

Standard InChI Key:  MABHSRSWSCMJOM-YBEGLDIGSA-N

Alternative Forms

1. Parent:

   

   ALA4519178

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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: 483.41

Molecular Weight (Monoisotopic): 483.1154

AlogP: 2.67

#Rotatable Bonds: 3

Polar Surface Area: 120.41

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.98

CX Basic pKa: 0.67

CX LogP: 1.38

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.57

Np Likeness Score: -1.19

References

1. Velagapudi UK, Langelier MF, Delgado-Martin C, Diolaiti ME, Bakker S, Ashworth A, Patel BA, Shao X, Pascal JM, Talele TT..  (2019)  Design and Synthesis of Poly(ADP-ribose) Polymerase Inhibitors: Impact of Adenosine Pocket-Binding Motif Appendage to the 3-Oxo-2,3-dihydrobenzofuran-7-carboxamide on Potency and Selectivity.,  62  (11): [PMID:31042381] [10.1021/acs.jmedchem.8b01709]

Source

Source(1):

• Scientific Literature