(S)-1-(4-(7-cyano-5-(4-methoxyphenyl)-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-3-yl)phenyl)pyrrolidine-2-carboxamide

ID: ALA5285200

Max Phase: Preclinical

Molecular Formula: C25H22N6O3

Molecular Weight: 454.49

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2cc(C#N)c3ncn(-c4ccc(N5CCC[C@H]5C(N)=O)cc4)c(=O)c32)cc1

Standard InChI:  InChI=1S/C25H22N6O3/c1-34-20-10-8-18(9-11-20)30-14-16(13-26)22-23(30)25(33)31(15-28-22)19-6-4-17(5-7-19)29-12-2-3-21(29)24(27)32/h4-11,14-15,21H,2-3,12H2,1H3,(H2,27,32)/t21-/m0/s1

Standard InChI Key:  QIBGYXZHFXJNMM-NRFANRHFSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5285200

   ---

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: 454.49

Molecular Weight (Monoisotopic): 454.1753

AlogP: 2.51

#Rotatable Bonds: 5

Polar Surface Area: 119.17

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -0.83

References

1. Yang J, Su B, Liao R, Wang J, Bo S..  (2023)  Synthesis of pyrrolo[3,2-d]pyrimidineone derivatives as novel FXa inhibitors.,  80  [PMID:36634753] [10.1016/j.bmcl.2023.129127]

Source

Source(1):

• Scientific Literature