ID: ALA5270563

Max Phase: Preclinical

Molecular Formula: C35H53N7O8S

Molecular Weight: 731.92

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C35H53N7O8S/c1-6-21(4)30-34(49)39-25(17-22-9-11-23(43)12-10-22)32(47)40-26(16-20(2)3)35(50)42-14-7-8-27(42)33(48)37-18-28(44)38-24(13-15-51-5)31(46)36-19-29(45)41-30/h9-12,20-21,24-27,30,43H,6-8,13-19H2,1-5H3,(H,36,46)(H,37,48)(H,38,44)(H,39,49)(H,40,47)(H,41,45)/t21-,24-,25-,26-,27-,30-/m0/s1

Standard InChI Key:  JVEZKZLOJHVRIK-GHCAGZQQSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 731.92

Molecular Weight (Monoisotopic): 731.3676

AlogP: -0.04

#Rotatable Bonds: 9

Polar Surface Area: 215.14

Molecular Species: NEUTRAL

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: -0.03

CX LogD: -0.03

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.18

Np Likeness Score: 1.05

References

1. Dahiya R, Dahiya S..  (2021)  Natural bioeffective cyclooligopeptides from plant seeds of Annona genus.,  214  [PMID:33540356] [10.1016/j.ejmech.2021.113221]

Source

Source(1):

• Scientific Literature