3-(sec-butylamino)-N-(6-isopropyl-3-(thiazolo[4,5-c]pyridin-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)propanamide dihydrochloride

ID: ALA4556151

Chembl Id: CHEMBL4556151

PubChem CID: 137356043

Max Phase: Preclinical

Molecular Formula: C23H33Cl2N5OS2

Molecular Weight: 457.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN(C(C)C)C2.Cl.Cl

Standard InChI:  InChI=1S/C23H31N5OS2.2ClH/c1-5-15(4)25-10-7-20(29)27-23-21(22-26-17-12-24-9-6-18(17)30-22)16-8-11-28(14(2)3)13-19(16)31-23;;/h6,9,12,14-15,25H,5,7-8,10-11,13H2,1-4H3,(H,27,29);2*1H

Standard InChI Key:  HUCUWZWHUHKWRB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 457.67

Molecular Weight (Monoisotopic): 457.1970

AlogP: 4.90

#Rotatable Bonds: 8

Polar Surface Area: 70.15

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.62

CX Basic pKa: 9.82

CX LogP: 3.63

CX LogD: 1.17

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -2.09

References

1.  (2018)  Compounds for the modulation of myc activity, 

Source

Source(1):

• Patent Bioactivity Data