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)-1-methyl-1-(pyridin-3-ylmethyl)urea

ID: ALA5195279

Chembl Id: CHEMBL5195279

PubChem CID: 164555914

Max Phase: Preclinical

Molecular Formula: C37H43N9O3

Molecular Weight: 661.81

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)N(C)Cc5cccnc5)nc4n3CC3CC3)c(C)n12

Standard InChI:  InChI=1S/C37H43N9O3/c1-21(40-37(48)43(3)19-24-6-5-13-39-18-24)29-11-9-25-14-31(44(35(25)41-29)20-23-7-8-23)34-22(2)45-32(42-34)15-26(16-33(45)49-4)36(47)46-27-10-12-30(46)28(38)17-27/h5-6,9,11,13-16,18,21,23,27-28,30H,7-8,10,12,17,19-20,38H2,1-4H3,(H,40,48)/t21-,27+,28-,30-/m1/s1

Standard InChI Key:  JQVQFHRHFJDUQB-WUYKWKHLSA-N

Alternative Forms

1. Parent:

   

   ALA5195279

   ---

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: 661.81

Molecular Weight (Monoisotopic): 661.3489

AlogP: 5.08

#Rotatable Bonds: 9

Polar Surface Area: 135.91

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 9.41

CX LogP: 2.29

CX LogD: 0.31

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.22

Np Likeness Score: -1.10

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