3-((R)-1-(2-(7-((1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl)-1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl)oxazolidin-2-one

ID: ALA5180282

Chembl Id: CHEMBL5180282

PubChem CID: 164555666

Max Phase: Preclinical

Molecular Formula: C32H37N7O4

Molecular Weight: 583.69

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)N5CCOC5=O)nc4n3CC3CC3)c(C)n12

Standard InChI:  InChI=1S/C32H37N7O4/c1-17(36-10-11-43-32(36)41)24-8-6-20-12-26(37(30(20)34-24)16-19-4-5-19)29-18(2)38-27(35-29)13-21(14-28(38)42-3)31(40)39-22-7-9-25(39)23(33)15-22/h6,8,12-14,17,19,22-23,25H,4-5,7,9-11,15-16,33H2,1-3H3/t17-,22+,23-,25-/m1/s1

Standard InChI Key:  WSECFSPSIZWXKX-SGURQHNMSA-N

Alternative Forms

1. Parent:

   

   ALA5180282

   ---

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: 583.69

Molecular Weight (Monoisotopic): 583.2907

AlogP: 4.30

#Rotatable Bonds: 7

Polar Surface Area: 120.22

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.41

CX LogP: 2.34

CX LogD: 0.36

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.34

Np Likeness Score: -0.68

References

1. Sabnis RW..  (2022)  Novel Peptidylarginine Deiminase Type 4 (PAD4) Inhibitors.,  13  (10.0): [PMID:36267127] [10.1021/acsmedchemlett.2c00387]

Source

Source(1):

• Scientific Literature