ID: ALA4552252

Max Phase: Preclinical

Molecular Formula: C30H48N2O6

Molecular Weight: 532.72

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H]1C(=O)O[C@H]([C@@H](C)CCCC[C@@H](C)O)C[C@@H](O)[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C

Standard InChI:  InChI=1S/C30H48N2O6/c1-7-19(2)27-30(37)38-26(20(3)13-11-12-14-21(4)33)18-25(34)22(5)28(35)31-24(29(36)32(27)6)17-23-15-9-8-10-16-23/h8-10,15-16,19-22,24-27,33-34H,7,11-14,17-18H2,1-6H3,(H,31,35)/t19-,20-,21+,22+,24+,25+,26-,27-/m0/s1

Standard InChI Key:  CBHIZUMFCYMQFI-HDFLJASASA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 532.72

Molecular Weight (Monoisotopic): 532.3512

AlogP: 3.48

#Rotatable Bonds: 10

Polar Surface Area: 116.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.57

CX Basic pKa:

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: 1.81

References

1. Feng L, Wang J, Liu S, Zhang XJ, Bi QR, Hu YY, Wang Z, Tan NH..  (2019)  Colletopeptides A-D, Anti-inflammatory Cyclic Tridepsipeptides from the Plant Endophytic Fungus Colletotrichum sp. S8.,  82  (6): [PMID:31181925] [10.1021/acs.jnatprod.8b00829]

2. 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