Peniciadametizine A

ID: ALA5266640

Chembl Id: CHEMBL5266640

Max Phase: Preclinical

Molecular Formula: C23H26N2O7S2

Molecular Weight: 506.60

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1OC)O[C@]1(C(=O)N3O[C@@H]4C(=CC=C[C@H]4O)C[C@@]3(SC)C(=O)N1C)[C@@H]2SC

Standard InChI:  InChI=1S/C23H26N2O7S2/c1-24-20(27)22(34-5)11-12-7-6-8-14(26)16(12)32-25(22)21(28)23(24)19(33-4)13-9-10-15(29-2)18(30-3)17(13)31-23/h6-10,14,16,19,26H,11H2,1-5H3/t14-,16-,19-,22-,23+/m1/s1

Standard InChI Key:  UJQYDWBSIBUUKS-KSVPPNQKSA-N

Alternative Forms

1. Parent:

   

   ALA5266640

   ---

Molecule Features

Natural Product: Yes

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: 506.60

Molecular Weight (Monoisotopic): 506.1181

AlogP: 2.12

#Rotatable Bonds: 4

Polar Surface Area: 97.77

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.68

CX Basic pKa:

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.66

Np Likeness Score: 1.39

References

1. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR..  (2017)  Antifungal potential of marine natural products.,  126  [PMID:27936443] [10.1016/j.ejmech.2016.11.022]

Source

Source(1):

• Scientific Literature