ID: ALA5266451

Max Phase: Preclinical

Molecular Formula: C44H69N7O11

Molecular Weight: 872.07

Representations

Canonical SMILES:  CCCCCCCCC[C@H]1CCCC(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O1

Standard InChI:  InChI=1S/C44H69N7O11/c1-5-6-7-8-9-10-11-14-31-15-12-17-37(55)47-34(26-52)41(58)46-28(4)43(60)51-24-13-16-35(51)42(59)48-32(22-23-36(45)54)39(56)49-33(25-29-18-20-30(53)21-19-29)40(57)50-38(27(2)3)44(61)62-31/h18-21,27-28,31-35,38,52-53H,5-17,22-26H2,1-4H3,(H2,45,54)(H,46,58)(H,47,55)(H,48,59)(H,49,56)(H,50,57)/t28-,31+,32+,33-,34-,35+,38+/m1/s1

Standard InChI Key:  WLEVFTWABMMUQJ-JFIQTRDHSA-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: 872.07

Molecular Weight (Monoisotopic): 871.5055

AlogP: 1.52

#Rotatable Bonds: 15

Polar Surface Area: 275.66

Molecular Species: NEUTRAL

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: 1

Heavy Atoms: 62

QED Weighted: 0.09

Np Likeness Score: 1.14

References

1. Yi M, Lin S, Zhang B, Jin H, Ding L..  (2020)  Antiviral potential of natural products from marine microbes.,  207  [PMID:32937282] [10.1016/j.ejmech.2020.112790]

Source

Source(1):

• Scientific Literature