ID: ALA5266657

Max Phase: Preclinical

Molecular Formula: C37H68N4O9

Molecular Weight: 712.97

Representations

Canonical SMILES:  CCC(C)CC(C)CCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C37H68N4O9/c1-10-25(8)20-26(9)13-11-12-14-27(42)21-32(43)38-29(17-22(2)3)35(47)39-28(15-16-33(44)45)34(46)40-30(18-23(4)5)36(48)41-31(37(49)50)19-24(6)7/h22-31,42H,10-21H2,1-9H3,(H,38,43)(H,39,47)(H,40,46)(H,41,48)(H,44,45)(H,49,50)/t25?,26?,27-,28+,29+,30+,31+/m1/s1

Standard InChI Key:  CMFPORNVNZYLRH-AUYSWKLHSA-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: 712.97

Molecular Weight (Monoisotopic): 712.4986

AlogP: 4.40

#Rotatable Bonds: 27

Polar Surface Area: 211.23

Molecular Species: ACID

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.67

CX Basic pKa:

CX LogP: 5.08

CX LogD: -1.25

Aromatic Rings: 0

Heavy Atoms: 50

QED Weighted: 0.06

Np Likeness Score: 0.59

References

1. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR..  (2017)  Antifungal potential of marine natural products.,  126  [PMID:27936443] [10.1016/j.ejmech.2016.11.022]

Source

Source(1):

• Scientific Literature