ID: ALA5182212

Max Phase: Preclinical

Molecular Formula: C27H50N2O6

Molecular Weight: 498.71

Representations

Canonical SMILES:  CC(C)C[C@H]1NC(=O)[C@H](C)[C@H](O)C[C@@H]([C@@H](C)CCCC[C@@H](C)O)OC(=O)[C@H](CC(C)C)N(C)C1=O

Standard InChI:  InChI=1S/C27H50N2O6/c1-16(2)13-21-26(33)29(8)22(14-17(3)4)27(34)35-24(15-23(31)20(7)25(32)28-21)18(5)11-9-10-12-19(6)30/h16-24,30-31H,9-15H2,1-8H3,(H,28,32)/t18-,19+,20+,21+,22-,23+,24-/m0/s1

Standard InChI Key:  KFXDFKJFDMTWJA-VHGUBHOGSA-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: 498.71

Molecular Weight (Monoisotopic): 498.3669

AlogP: 3.28

#Rotatable Bonds: 10

Polar Surface Area: 116.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.71

CX Basic pKa:

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: 1.97

References

1. Lee C, Gong J, Kim J, Ko H, An S, Bang S, Deyrup ST, Noh M, Shim SH..  (2022)  Adiponectin-Secretion-Promoting Cyclic Peptide-Polyketide Hybrids from a Halophyte-Associated Fungus, Colletotrichum gloeosporioides JS0417.,  85  (3.0): [PMID:35172097] [10.1021/acs.jnatprod.1c01102]

Source

Source(1):

• Scientific Literature