((1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl)(2-(1-(cyclopropylmethyl)-6-(1,1-dioxido-1,2,5-thiadiazepan-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-7-yl)methanone

ID: ALA5194669

Chembl Id: CHEMBL5194669

PubChem CID: 167135314

Max Phase: Preclinical

Molecular Formula: C31H38N8O4S

Molecular Weight: 618.76

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc(N5CCNCCS5(=O)=O)nc4n3CC3CC3)c(C)n12

Standard InChI:  InChI=1S/C31H38N8O4S/c1-18-29(34-27-14-21(15-28(43-2)38(18)27)31(40)39-22-6-7-24(39)23(32)16-22)25-13-20-5-8-26(35-30(20)36(25)17-19-3-4-19)37-11-9-33-10-12-44(37,41)42/h5,8,13-15,19,22-24,33H,3-4,6-7,9-12,16-17,32H2,1-2H3/t22-,23+,24+/m0/s1

Standard InChI Key:  AYPOFBCPZVCFFN-RBZQAINGSA-N

Alternative Forms

1. Parent:

   

   ALA5194669

   ---

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: 618.76

Molecular Weight (Monoisotopic): 618.2737

AlogP: 2.52

#Rotatable Bonds: 6

Polar Surface Area: 140.09

Molecular Species: BASE

HBA: 10

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: 0.88

CX LogD: -1.20

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.34

Np Likeness Score: -0.87

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