4-(3-acetyl-1-benzyl-2-methyl-1H-indol-5-yloxy)butanoic acid

ID: ALA4526073

Chembl Id: CHEMBL4526073

PubChem CID: 155543331

Max Phase: Preclinical

Molecular Formula: C22H23NO4

Molecular Weight: 365.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCC(=O)O)cc12

Standard InChI:  InChI=1S/C22H23NO4/c1-15-22(16(2)24)19-13-18(27-12-6-9-21(25)26)10-11-20(19)23(15)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,25,26)

Standard InChI Key:  AJGIAOZUTGDMKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4526073

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 365.43

Molecular Weight (Monoisotopic): 365.1627

AlogP: 4.44

#Rotatable Bonds: 8

Polar Surface Area: 68.53

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.08

CX Basic pKa: ┄

CX LogP: 3.62

CX LogD: 0.51

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -0.77

References

1. Garg V, Maurya RK, Thanikachalam PV, Bansal G, Monga V..  (2019)  An insight into the medicinal perspective of synthetic analogs of indole: A review.,  180  [PMID:31344615] [10.1016/j.ejmech.2019.07.019]

2. Sharma K, Tanwar O, Deora GS, Ali S, Alam MM, Zaman MS, Krishna VS, Sriram D, Akhter M..  (2019)  Expansion of a novel lead targeting M. tuberculosis DHFR as antitubercular agents.,  27  (7): [PMID:30827867] [10.1016/j.bmc.2019.02.053]

Source

Source(1):

• Scientific Literature