ID: ALA5284103

Max Phase: Preclinical

Molecular Formula: C46H73N7O11

Molecular Weight: 900.13

Representations

Canonical SMILES:  CCCCCCCCC[C@H]1CCCC(=O)N[C@H]([C@@H](C)O)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@H](C)CC)C(=O)O1

Standard InChI:  InChI=1S/C46H73N7O11/c1-6-8-9-10-11-12-13-16-33-17-14-19-38(57)51-40(30(5)54)44(61)48-29(4)45(62)53-26-15-18-36(53)43(60)49-34(24-25-37(47)56)41(58)50-35(27-31-20-22-32(55)23-21-31)42(59)52-39(28(3)7-2)46(63)64-33/h20-23,28-30,33-36,39-40,54-55H,6-19,24-27H2,1-5H3,(H2,47,56)(H,48,61)(H,49,60)(H,50,58)(H,51,57)(H,52,59)/t28-,29-,30-,33+,34+,35-,36+,39+,40-/m1/s1

Standard InChI Key:  WCBJVWPSJWPVBV-CPQMLEKUSA-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: 900.13

Molecular Weight (Monoisotopic): 899.5368

AlogP: 2.30

#Rotatable Bonds: 16

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: 2.59

CX LogD: 2.59

Aromatic Rings: 1

Heavy Atoms: 64

QED Weighted: 0.09

Np Likeness Score: 1.20

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