2-(4-chlorophenyl)-1-(4-(7-cyclopropyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)-3-(isopropylamino)propan-1-one

ID: ALA4783415

PubChem CID: 162666516

Max Phase: Preclinical

Molecular Formula: C28H35ClN6OS

Molecular Weight: 539.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCN(C2CC2)C4)CC1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C28H35ClN6OS/c1-18(2)30-15-23(19-3-5-20(29)6-4-19)28(36)34-13-11-33(12-14-34)26-25-22-9-10-35(21-7-8-21)16-24(22)37-27(25)32-17-31-26/h3-6,17-18,21,23,30H,7-16H2,1-2H3

Standard InChI Key:  GEXRHUFCRBKHOP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4783415

   ---

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: 539.15

Molecular Weight (Monoisotopic): 538.2282

AlogP: 4.30

#Rotatable Bonds: 7

Polar Surface Area: 64.60

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.49

CX LogP: 4.45

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -1.58

References

1. Yu M,Zeng M,Pan Z,Wu F,Guo L,He G.  (2020)  Discovery of novel akt1 inhibitor induces autophagy associated death in hepatocellular carcinoma cells.,  189  [PMID:32007668] [10.1016/j.ejmech.2020.112076]

Source

Source(1):

• Scientific Literature