ID: ALA5269188

Max Phase: Preclinical

Molecular Formula: C38H63N9O11S

Molecular Weight: 854.04

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C38H63N9O11S/c1-7-21(4)30-38(57)47-16-9-10-26(47)34(53)42-23(12-13-28(39)49)33(52)45-31(22(5)48)36(55)40-19-29(50)41-24(14-17-59(6)58)32(51)43-25(18-20(2)3)37(56)46-15-8-11-27(46)35(54)44-30/h20-27,30-31,48H,7-19H2,1-6H3,(H2,39,49)(H,40,55)(H,41,50)(H,42,53)(H,43,51)(H,44,54)(H,45,52)/t21-,22+,23-,24-,25-,26-,27-,30-,31-,59?/m0/s1

Standard InChI Key:  BGPOFWQCVNOCBG-VXDGTIOESA-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: 854.04

Molecular Weight (Monoisotopic): 853.4368

AlogP: -2.97

#Rotatable Bonds: 11

Polar Surface Area: 301.60

Molecular Species: NEUTRAL

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.31

CX Basic pKa:

CX LogP: -5.24

CX LogD: -5.24

Aromatic Rings: 0

Heavy Atoms: 59

QED Weighted: 0.10

Np Likeness Score: 0.98

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