ID: ALA2407363

Max Phase: Preclinical

Molecular Formula: C24H39N3O5

Molecular Weight: 449.59

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](O)c1ccccc1)C(=O)OC

Standard InChI:  InChI=1S/C24H39N3O5/c1-8-16(4)19(24(31)32-7)25-23(30)20(21(28)17-12-10-9-11-13-17)26-22(29)18(27(5)6)14-15(2)3/h9-13,15-16,18-21,28H,8,14H2,1-7H3,(H,25,30)(H,26,29)/t16-,18-,19-,20+,21-/m0/s1

Standard InChI Key:  CWOGOZGTBWESNI-BWUHRYBWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 449.59

Molecular Weight (Monoisotopic): 449.2890

AlogP: 1.89

#Rotatable Bonds: 12

Polar Surface Area: 107.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.08

CX Basic pKa: 7.80

CX LogP: 2.63

CX LogD: 2.09

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: 0.42

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