ethyl 1-methyl-4-(1-methyl-4-(1-methyl-4-(5-methyl-3-phenylisoxazole-4-carboxamido)-1H-pyrrole-2-carboxamido)-1H-pyrrole-2-carboxamido)-1H-pyrrole-2-carboxylate

ID: ALA5279963

Chembl Id: CHEMBL5279963

Max Phase: Preclinical

Molecular Formula: C31H31N7O6

Molecular Weight: 597.63

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4c(-c5ccccc5)noc4C)cn3C)cn2C)cn1C

Standard InChI:  InChI=1S/C31H31N7O6/c1-6-43-31(42)25-14-22(17-38(25)5)33-29(40)23-12-20(15-36(23)3)32-28(39)24-13-21(16-37(24)4)34-30(41)26-18(2)44-35-27(26)19-10-8-7-9-11-19/h7-17H,6H2,1-5H3,(H,32,39)(H,33,40)(H,34,41)

Standard InChI Key:  UQYDHAMNOJTJSL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279963

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 597.63

Molecular Weight (Monoisotopic): 597.2336

AlogP: 4.60

#Rotatable Bonds: 9

Polar Surface Area: 154.42

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: -0.94

References

1. Al-Najjar BO, Abbas MA, Sibai OA, Saqallah FG, Al-Kabariti AY..  (2023)  QSAR, structure-based pharmacophore modelling and biological evaluation of novel platelet ADP receptor (P2Y₁₂) antagonist.,  14  (2.0): [PMID:36846363] [10.1039/d2md00285j]

Source

Source(1):

• Scientific Literature