ID: ALA5269266

Max Phase: Preclinical

Molecular Formula: C23H37NO5

Molecular Weight: 407.55

Representations

Canonical SMILES:  CCOC(=O)C12CC3CC(C1)CC(C(=O)OC1CC(C)(C)N(O)C(C)(C)C1)(C3)C2

Standard InChI:  InChI=1S/C23H37NO5/c1-6-28-18(25)22-8-15-7-16(9-22)11-23(10-15,14-22)19(26)29-17-12-20(2,3)24(27)21(4,5)13-17/h15-17,27H,6-14H2,1-5H3

Standard InChI Key:  FXMWFQDXBSPFLW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 407.55

Molecular Weight (Monoisotopic): 407.2672

AlogP: 4.09

#Rotatable Bonds: 4

Polar Surface Area: 76.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.88

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: 0.09

References

1. Goel P, Alam O, Naim MJ, Nawaz F, Iqbal M, Alam MI..  (2018)  Recent advancement of piperidine moiety in treatment of cancer- A review.,  157  [PMID:30114660] [10.1016/j.ejmech.2018.08.017]

Source

Source(1):

• Scientific Literature