ID: ALA5288524

Max Phase: Preclinical

Molecular Formula: C34H36ClNO4

Molecular Weight: 521.66

Representations

Canonical SMILES:  CCN1CC[C@@](O)(c2ccc(Oc3ccc(C)cc3)cc2)[C@H](C(=O)c2ccc(Oc3ccc(C)cc3)cc2)C1.Cl

Standard InChI:  InChI=1S/C34H35NO4.ClH/c1-4-35-22-21-34(37,27-11-19-31(20-12-27)39-29-15-7-25(3)8-16-29)32(23-35)33(36)26-9-17-30(18-10-26)38-28-13-5-24(2)6-14-28;/h5-20,32,37H,4,21-23H2,1-3H3;1H/t32-,34+;/m0./s1

Standard InChI Key:  AXYVGEITWULTOE-HGQBGHRSSA-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: 521.66

Molecular Weight (Monoisotopic): 521.2566

AlogP: 7.30

#Rotatable Bonds: 8

Polar Surface Area: 59.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.59

CX Basic pKa: 7.89

CX LogP: 6.90

CX LogD: 6.29

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -0.20

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