ID: ALA2407374

Max Phase: Preclinical

Molecular Formula: C31H41N3O6

Molecular Weight: 551.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](Oc1ccc(C=O)cc1)c1ccccc1)N1CN(C)[C@@H](CC(C)C)C1=O

Standard InChI:  InChI=1S/C31H41N3O6/c1-20(2)16-25(31(38)39-6)32-29(36)27(34-19-33(5)26(30(34)37)17-21(3)4)28(23-10-8-7-9-11-23)40-24-14-12-22(18-35)13-15-24/h7-15,18,20-21,25-28H,16-17,19H2,1-6H3,(H,32,36)/t25-,26-,27-,28-/m0/s1

Standard InChI Key:  FOFKTZSZENIWRZ-LJWNLINESA-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: 551.68

Molecular Weight (Monoisotopic): 551.2995

AlogP: 3.84

#Rotatable Bonds: 13

Polar Surface Area: 105.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.18

CX Basic pKa: 3.95

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: 0.64

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