4-(((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)amino)-4-oxobutanoic acid

ID: ALA5201255

Chembl Id: CHEMBL5201255

PubChem CID: 164556252

Max Phase: Preclinical

Molecular Formula: C33H39N7O5

Molecular Weight: 613.72

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H39N7O5/c1-17(35-28(41)10-11-30(42)43)24-8-6-20-12-26(38(32(20)36-24)16-19-4-5-19)31-18(2)39-27(37-31)13-21(14-29(39)45-3)33(44)40-22-7-9-25(40)23(34)15-22/h6,8,12-14,17,19,22-23,25H,4-5,7,9-11,15-16,34H2,1-3H3,(H,35,41)(H,42,43)/t17-,22+,23-,25-/m1/s1

Standard InChI Key:  OPOIXJXKOVEMMK-SGURQHNMSA-N

Alternative Forms

1. Parent:

   

   ALA5201255

   ---

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: 613.72

Molecular Weight (Monoisotopic): 613.3013

AlogP: 3.82

#Rotatable Bonds: 10

Polar Surface Area: 157.08

Molecular Species: ZWITTERION

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.16

CX Basic pKa: 9.41

CX LogP: -0.78

CX LogD: -0.78

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.24

Np Likeness Score: -0.65

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