6-Benzoyl-5-phenyl-1H-pyrrolo[2,3-d]pyrimidin-4(7H)-one

ID: ALA2417700

Chembl Id: CHEMBL2417700

PubChem CID: 136219305

Max Phase: Preclinical

Molecular Formula: C19H13N3O2

Molecular Weight: 315.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)c1[nH]c2[nH]cnc(=O)c2c1-c1ccccc1

Standard InChI:  InChI=1S/C19H13N3O2/c23-17(13-9-5-2-6-10-13)16-14(12-7-3-1-4-8-12)15-18(22-16)20-11-21-19(15)24/h1-11H,(H2,20,21,22,24)

Standard InChI Key:  ARJLZJPWSUFOEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2417700

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 315.33

Molecular Weight (Monoisotopic): 315.1008

AlogP: 3.15

#Rotatable Bonds: 3

Polar Surface Area: 78.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.76

CX Basic pKa: ┄

CX LogP: 3.44

CX LogD: 3.42

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: -0.17

References

1. Frolova LV, Magedov IV, Romero AE, Karki M, Otero I, Hayden K, Evdokimov NM, Banuls LM, Rastogi SK, Smith WR, Lu SL, Kiss R, Shuster CB, Hamel E, Betancourt T, Rogelj S, Kornienko A..  (2013)  Exploring natural product chemistry and biology with multicomponent reactions. 5. Discovery of a novel tubulin-targeting scaffold derived from the rigidin family of marine alkaloids.,  56  (17): [PMID:23927793] [10.1021/jm400711t]

2. Thakur A, Faujdar C, Sharma R, Sharma S, Malik B, Nepali K, Liou JP..  (2022)  Glioblastoma: Current Status, Emerging Targets, and Recent Advances.,  65  (13.0): [PMID:35786935] [10.1021/acs.jmedchem.1c01946]

Source

Source(1):

• Scientific Literature