ID: ALA2407372

Max Phase: Preclinical

Molecular Formula: C31H43N3O6

Molecular Weight: 553.70

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](Oc1ccc(C=O)cc1)c1ccccc1)C(=O)OC

Standard InChI:  InChI=1S/C31H43N3O6/c1-8-21(4)26(31(38)39-7)32-30(37)27(33-29(36)25(34(5)6)18-20(2)3)28(23-12-10-9-11-13-23)40-24-16-14-22(19-35)15-17-24/h9-17,19-21,25-28H,8,18H2,1-7H3,(H,32,37)(H,33,36)/t21-,25-,26-,27-,28-/m0/s1

Standard InChI Key:  JOGGKKOBPIHZTF-OZDPOCAXSA-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: 553.70

Molecular Weight (Monoisotopic): 553.3152

AlogP: 3.78

#Rotatable Bonds: 15

Polar Surface Area: 114.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.83

CX Basic pKa: 7.80

CX LogP: 4.68

CX LogD: 4.13

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: 0.38

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