7-amino-N-(2,5-difluoro-4-(piperazin-1-yl)phenethyl)-3-methylthieno[3,2-b]pyrazine-6-carboxamide

ID: ALA4159041

Chembl Id: CHEMBL4159041

PubChem CID: 145958090

Max Phase: Preclinical

Molecular Formula: C20H22F2N6OS

Molecular Weight: 432.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1

Standard InChI:  InChI=1S/C20H22F2N6OS/c1-11-10-26-17-16(23)18(30-20(17)27-11)19(29)25-3-2-12-8-14(22)15(9-13(12)21)28-6-4-24-5-7-28/h8-10,24H,2-7,23H2,1H3,(H,25,29)

Standard InChI Key:  QIZBWAFXECHGEM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4159041

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2. Alternative Forms:

   

   ALA4159041

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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: 432.50

Molecular Weight (Monoisotopic): 432.1544

AlogP: 2.24

#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: 8.78

CX LogP: 2.20

CX LogD: 0.81

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.68

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