Mansouramycin A

ID: ALA1079851

Chembl Id: CHEMBL1079851

Cas Number: 1199808-44-0

PubChem CID: 44614384

Max Phase: Preclinical

Molecular Formula: C12H12N2O2

Molecular Weight: 216.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC1=CC(=O)c2c(cnc(C)c2C)C1=O

Standard InChI:  InChI=1S/C12H12N2O2/c1-6-7(2)14-5-8-11(6)10(15)4-9(13-3)12(8)16/h4-5,13H,1-3H3

Standard InChI Key:  SDLNCVBYFYLESJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1079851

   MANSOURAMYCIN A

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 216.24

Molecular Weight (Monoisotopic): 216.0899

AlogP: 1.18

#Rotatable Bonds: 1

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.67

CX LogP: 0.20

CX LogD: 0.20

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: 1.01

References

1. Hawas UW, Shaaban M, Shaaban KA, Speitling M, Maier A, Kelter G, Fiebig HH, Meiners M, Helmke E, Laatsch H..  (2009)  Mansouramycins A-D, cytotoxic isoquinolinequinones from a marine streptomycete.,  72  (12): [PMID:19921834] [10.1021/np900160g]

2. Yan S, Zeng M, Wang H, Zhang H..  (2022)  Micromonospora: A Prolific Source of Bioactive Secondary Metabolites with Therapeutic Potential.,  65  (13.0): [PMID:35766919] [10.1021/acs.jmedchem.2c00626]

Source

Source(1):

• Scientific Literature