N-(4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenethyl)-7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxamide hydrochloride

ID: ALA4174196

Chembl Id: CHEMBL4174196

PubChem CID: 145952535

Max Phase: Preclinical

Molecular Formula: C22H25ClF2N6OS

Molecular Weight: 458.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)cc3F)sc2n1.Cl

Standard InChI:  InChI=1S/C22H24F2N6OS.ClH/c1-11-8-27-19-18(25)20(32-22(19)28-11)21(31)26-5-4-12-6-16(24)17(7-15(12)23)30-9-13-2-3-14(10-30)29-13;/h6-8,13-14,29H,2-5,9-10,25H2,1H3,(H,26,31);1H

Standard InChI Key:  AWHVKIOGUZXTOT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 458.54

Molecular Weight (Monoisotopic): 458.1700

AlogP: 2.77

#Rotatable Bonds: 5

Polar Surface Area: 96.17

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.78

CX LogP: 2.72

CX LogD: 0.40

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -1.35

References

1. Kargbo RB..  (2017)  Ubiquitin-Specific Inhibitors for the Treatment of Cancers, Autoimmune, and Infectious Diseases.,  8  (12): [PMID:29259735] [10.1021/acsmedchemlett.7b00449]

Source

Source(1):

• Scientific Literature