Altertromin D

ID: ALA5191907

Chembl Id: CHEMBL5191907

PubChem CID: 168284557

Max Phase: Preclinical

Molecular Formula: C23H21ClO9S

Molecular Weight: 508.93

Names and Identifiers

Canonical SMILES:  O=C1C[C@H](SCC(O)C(=O)O)[C@@]2(O)c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@@H](Cl)[C@H](O)[C@@H]3O

Standard InChI:  InChI=1S/C23H21ClO9S/c24-19-18-14-7(1-3-10(26)16(14)20(29)21(19)30)8-2-4-9(25)15-11(27)5-13(23(18,33)17(8)15)34-6-12(28)22(31)32/h1-4,12-13,18-21,25-26,28-30,33H,5-6H2,(H,31,32)/t12?,13-,18+,19+,20+,21-,23+/m0/s1

Standard InChI Key:  UAOZPKPVEKFJDE-ONJQEPPLSA-N

Alternative Forms

1. Parent:

   

   ALA5191907

   ---

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

Calculated Properties

Molecular Weight: 508.93

Molecular Weight (Monoisotopic): 508.0595

AlogP: 1.20

#Rotatable Bonds: 4

Polar Surface Area: 175.75

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.33

CX Basic pKa:

CX LogP: 0.86

CX LogD: -2.59

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: 1.56

References

1. Chang CH, Lee YC, Hsiao G, Chang LK, Chi WC, Cheng YC, Huang SJ, Wang TC, Lu YS, Lee TH..  (2022)  Anti-Epstein-Barr Viral Agents from the Medicinal Herb-Derived Fungus Alternaria alstroemeriae Km2286.,  85  (11.0): [PMID:36346918] [10.1021/acs.jnatprod.2c00783]

Source

Source(1):

• Scientific Literature