(6S)-N-benzyl-6-(4-hydroxybenzyl)-8-(naphthalen-1-ylmethyl)-4-oxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide

ID: ALA5282882

Max Phase: Preclinical

Molecular Formula: C33H34N4O3

Molecular Weight: 534.66

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccccc1)N1CCC(=O)N2C1CN(Cc1cccc3ccccc13)C[C@@H]2Cc1ccc(O)cc1

Standard InChI:  InChI=1S/C33H34N4O3/c38-29-15-13-24(14-16-29)19-28-22-35(21-27-11-6-10-26-9-4-5-12-30(26)27)23-31-36(18-17-32(39)37(28)31)33(40)34-20-25-7-2-1-3-8-25/h1-16,28,31,38H,17-23H2,(H,34,40)/t28-,31?/m0/s1

Standard InChI Key:  KDRPMFHUQNHYGE-NPHAVVRNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282882

   ---

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: 534.66

Molecular Weight (Monoisotopic): 534.2631

AlogP: 4.74

#Rotatable Bonds: 6

Polar Surface Area: 76.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.51

CX Basic pKa: 7.32

CX LogP: 4.87

CX LogD: 4.60

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.37

Np Likeness Score: -0.71

References

1. Phull MS, Jadav SS, Gundla R, Mainkar PS..  (2021)  A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors.,  212  [PMID:33445154] [10.1016/j.ejmech.2020.113149]

Source

Source(1):

• Scientific Literature