(S)-N-((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)-2-methylmorpholine-4-carboxamide

ID: ALA5187676

Chembl Id: CHEMBL5187676

PubChem CID: 164555862

Max Phase: Preclinical

Molecular Formula: C35H44N8O4

Molecular Weight: 640.79

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)N5CCO[C@@H](C)C5)nc4n3CC3CC3)c(C)n12

Standard InChI:  InChI=1S/C35H44N8O4/c1-19-17-40(11-12-47-19)35(45)37-20(2)27-9-7-23-13-29(41(33(23)38-27)18-22-5-6-22)32-21(3)42-30(39-32)14-24(15-31(42)46-4)34(44)43-25-8-10-28(43)26(36)16-25/h7,9,13-15,19-20,22,25-26,28H,5-6,8,10-12,16-18,36H2,1-4H3,(H,37,45)/t19-,20+,25-,26+,28+/m0/s1

Standard InChI Key:  XLFRTKXSXYRMCR-NQLGDYOOSA-N

Alternative Forms

1. Parent:

   

   ALA5187676

   ---

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: 640.79

Molecular Weight (Monoisotopic): 640.3486

AlogP: 4.27

#Rotatable Bonds: 7

Polar Surface Area: 132.25

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.41

CX LogP: 1.98

CX LogD: 0.00

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.31

Np Likeness Score: -1.05

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