ID: ALA4785526

Max Phase: Preclinical

Molecular Formula: C28H37N3O3

Molecular Weight: 463.62

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCCCn2cc(CCCC(=O)O)c3ccccc32)CC1

Standard InChI:  InChI=1S/C28H37N3O3/c1-34-27-14-6-5-13-26(27)30-20-18-29(19-21-30)16-7-2-8-17-31-22-23(10-9-15-28(32)33)24-11-3-4-12-25(24)31/h3-6,11-14,22H,2,7-10,15-21H2,1H3,(H,32,33)

Standard InChI Key:  COCNNTPCKDDPMD-UHFFFAOYSA-N

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

Properties

Molecular Weight: 463.62

Molecular Weight (Monoisotopic): 463.2835

AlogP: 5.05

#Rotatable Bonds: 12

Polar Surface Area: 57.94

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.45

CX Basic pKa: 8.16

CX LogP: 2.74

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.00

References

1. Zeng LY,Yang F,Chen K,Zeng Y,Jiang Z,Liu S,Xi B.  (2020)  The one-pot synthesis of butyl-1H-indol-3-alkylcarboxylic acid derivatives in ionic liquid as potent dual-acting agent for management of BPH.,  205  [PMID:32949920] [10.1016/j.ejmech.2020.112616]

Source

Source(1):

• Scientific Literature