ID: ALA5269697

Max Phase: Preclinical

Molecular Formula: C34H55NO9

Molecular Weight: 621.81

Representations

Canonical SMILES:  C=C(CCNC(=O)CC/C=C/C[C@H](CCCCCCCC)OC)[C@@]12O[C@H]1[C@H](O[C@H]1OC[C@H](OC)[C@@H](O)[C@@H]1OC)C=C(C)C2=O

Standard InChI:  InChI=1S/C34H55NO9/c1-7-8-9-10-11-13-16-25(39-4)17-14-12-15-18-28(36)35-20-19-24(3)34-31(38)23(2)21-26(32(34)44-34)43-33-30(41-6)29(37)27(40-5)22-42-33/h12,14,21,25-27,29-30,32-33,37H,3,7-11,13,15-20,22H2,1-2,4-6H3,(H,35,36)/b14-12+/t25-,26+,27-,29+,30-,32-,33+,34-/m0/s1

Standard InChI Key:  XZNCWLTYWIVVNE-KCBWRZFZSA-N

Molecule Features

Natural Product: No

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: 621.81

Molecular Weight (Monoisotopic): 621.3877

AlogP: 4.34

#Rotatable Bonds: 21

Polar Surface Area: 125.08

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.98

CX Basic pKa:

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.11

Np Likeness Score: 1.98

References

1. Xu J, Zhang T, Yao J, Lu J, Liu Z, Ding L..  (2020)  Recent advances in chemistry and bioactivity of marine cyanobacteria Moorea species.,  201  [PMID:32652435] [10.1016/j.ejmech.2020.112473]

Source

Source(1):

• Scientific Literature