ID: ALA2407365

Max Phase: Preclinical

Molecular Formula: C27H35N3O5

Molecular Weight: 481.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([C@H](O)c1ccccc1)N1CN(C)[C@@H](CC(C)C)C1=O

Standard InChI:  InChI=1S/C27H35N3O5/c1-18(2)15-22-26(33)30(17-29(22)3)23(24(31)20-13-9-6-10-14-20)25(32)28-21(27(34)35-4)16-19-11-7-5-8-12-19/h5-14,18,21-24,31H,15-17H2,1-4H3,(H,28,32)/t21-,22-,23-,24+/m0/s1

Standard InChI Key:  XVCCUGAXGDZMOX-NEWJYFPISA-N

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

Properties

Molecular Weight: 481.59

Molecular Weight (Monoisotopic): 481.2577

AlogP: 2.14

#Rotatable Bonds: 10

Polar Surface Area: 99.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.30

CX Basic pKa: 3.74

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: 0.67

References

1. Mostardeiro MA, Ilha V, Dahmer J, Caro MS, Dalcol II, da Silva UF, Morel AF..  (2013)  Cyclopeptide alkaloids: stereochemistry and synthesis of the precursors of discarines C and D and myrianthine A.,  76  (7): [PMID:23819826] [10.1021/np400313w]

Source

Source(1):

• Scientific Literature