((2R,3S)-2-(2-hydroxyethyl)-1-(4-(trifluoromethyl)nicotinoyl)-3-(4-(trifluoromethyl)phenoxy)piperidin-3-yl)(4-(2-(2-methoxyethoxy)phenyl)piperazin-1-yl)methanone hydrochloride

ID: ALA3288451

Chembl Id: CHEMBL3288451

PubChem CID: 90644648

Max Phase: Preclinical

Molecular Formula: C35H39ClF6N4O6

Molecular Weight: 724.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCO)CC1.Cl

Standard InChI:  InChI=1S/C35H38F6N4O6.ClH/c1-49-21-22-50-29-6-3-2-5-28(29)43-16-18-44(19-17-43)32(48)33(51-25-9-7-24(8-10-25)34(36,37)38)13-4-15-45(30(33)12-20-46)31(47)26-23-42-14-11-27(26)35(39,40)41;/h2-3,5-11,14,23,30,46H,4,12-13,15-22H2,1H3;1H/t30-,33+;/m1./s1

Standard InChI Key:  GAWXPLJRMGISPF-AAYBCKPTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 724.70

Molecular Weight (Monoisotopic): 724.2696

AlogP: 5.30

#Rotatable Bonds: 11

Polar Surface Area: 104.67

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.39

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.21

Np Likeness Score: -0.83

References

1. Ma Y, Lahue BR, Gibeau CR, Shipps GW, Bogen SL, Wang Y, Guo Z, Guzi TJ..  (2014)  Pivotal Role of an Aliphatic Side Chain in the Development of an HDM2 Inhibitor.,  5  (5): [PMID:24900882] [10.1021/ml500019s]

Source

Source(1):

• Scientific Literature