ID: ALA5170971

Max Phase: Preclinical

Molecular Formula: C33H44N2O7S

Molecular Weight: 612.79

Representations

Canonical SMILES:  COc1cc2nc(C(=O)NCC(=O)O)sc2c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC/C(C)=C\CC(=O)O)c1O

Standard InChI:  InChI=1S/C33H44N2O7S/c1-21(9-6-10-22(2)12-8-14-24(4)16-18-28(36)37)11-7-13-23(3)15-17-25-30(40)27(42-5)19-26-31(25)43-33(35-26)32(41)34-20-29(38)39/h10-11,15-16,19,40H,6-9,12-14,17-18,20H2,1-5H3,(H,34,41)(H,36,37)(H,38,39)/b21-11+,22-10+,23-15+,24-16-

Standard InChI Key:  ZYIFWTDXOSUKLM-QFIYVEOGSA-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: 612.79

Molecular Weight (Monoisotopic): 612.2869

AlogP: 7.36

#Rotatable Bonds: 18

Polar Surface Area: 146.05

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.28

CX Basic pKa:

CX LogP: 6.86

CX LogD: 0.93

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.13

Np Likeness Score: 0.58

References

1. Gozari M, Alborz M, El-Seedi HR, Jassbi AR..  (2021)  Chemistry, biosynthesis and biological activity of terpenoids and meroterpenoids in bacteria and fungi isolated from different marine habitats.,  210  [PMID:33160760] [10.1016/j.ejmech.2020.112957]

2. Li K, Chen S, Pang X, Cai J, Zhang X, Liu Y, Zhu Y, Zhou X..  (2022)  Natural products from mangrove sediments-derived microbes: Structural diversity, bioactivities, biosynthesis, and total synthesis.,  230  [PMID:35063731] [10.1016/j.ejmech.2022.114117]

Source

Source(1):

• Scientific Literature