ID: ALA2407377

Max Phase: Preclinical

Molecular Formula: C30H41N3O7

Molecular Weight: 555.67

Molecule Type: Protein

Representations

Canonical SMILES:  COC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1

Standard InChI:  InChI=1S/C30H41N3O7/c1-19(2)16-23(32-30(38)40-18-21-12-8-6-9-13-21)27(35)33-25(26(34)22-14-10-7-11-15-22)28(36)31-24(17-20(3)4)29(37)39-5/h6-15,19-20,23-26,34H,16-18H2,1-5H3,(H,31,36)(H,32,38)(H,33,35)/t23-,24-,25+,26-/m0/s1

Standard InChI Key:  QWMYFQFHIFPNEE-SSUZURRFSA-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: 555.67

Molecular Weight (Monoisotopic): 555.2945

AlogP: 3.25

#Rotatable Bonds: 14

Polar Surface Area: 143.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.84

CX Basic pKa:

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: 0.11

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