Meleagrin

ID: ALA5277493

Chembl Id: CHEMBL5277493

Max Phase: Preclinical

Molecular Formula: C23H23N5O4

Molecular Weight: 433.47

Names and Identifiers

Canonical SMILES:  C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C/c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12

Standard InChI:  InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+

Standard InChI Key:  JTJJJLSLKZFEPJ-LICLKQGHSA-N

Alternative Forms

1. Parent:

   

   ALA5277493

   ---

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: 433.47

Molecular Weight (Monoisotopic): 433.1750

AlogP: 2.35

#Rotatable Bonds: 4

Polar Surface Area: 110.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.70

CX Basic pKa: 6.50

CX LogP: 1.66

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: 1.26

References

1. Rana P, Ghouse SM, Akunuri R, Madhavi YV, Chopra S, Nanduri S..  (2020)  FabI (enoyl acyl carrier protein reductase) - A potential broad spectrum therapeutic target and its inhibitors.,  208  [PMID:32883635] [10.1016/j.ejmech.2020.112757]

Source

Source(1):

• Scientific Literature