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

ID: ALA5287394

Max Phase: Preclinical

Molecular Formula: C33H35N5O3

Molecular Weight: 549.68

Names and Identifiers

Canonical SMILES:  CN1CC(=O)N2C(CN(Cc3cccc4ccccc34)C[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C33H35N5O3/c1-35-23-32(40)37-28(18-24-14-16-29(39)17-15-24)21-36(20-27-12-7-11-26-10-5-6-13-30(26)27)22-31(37)38(35)33(41)34-19-25-8-3-2-4-9-25/h2-17,28,31,39H,18-23H2,1H3,(H,34,41)/t28-,31?/m0/s1

Standard InChI Key:  WFDOLRKAHYXPJC-NPHAVVRNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287394

   ---

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: 549.68

Molecular Weight (Monoisotopic): 549.2740

AlogP: 4.20

#Rotatable Bonds: 6

Polar Surface Area: 79.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.51

CX Basic pKa: 7.02

CX LogP: 4.28

CX LogD: 4.12

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: -0.61

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