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

ID: ALA3288450

Chembl Id: CHEMBL3288450

PubChem CID: 90644647

Max Phase: Preclinical

Molecular Formula: C36H41ClF6N4O7

Molecular Weight: 754.73

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]2CC(O)CO)CC1.Cl

Standard InChI:  InChI=1S/C36H40F6N4O7.ClH/c1-51-19-20-52-30-6-3-2-5-29(30)44-15-17-45(18-16-44)33(50)34(53-26-9-7-24(8-10-26)35(37,38)39)12-4-14-46(31(34)21-25(48)23-47)32(49)27-22-43-13-11-28(27)36(40,41)42;/h2-3,5-11,13,22,25,31,47-48H,4,12,14-21,23H2,1H3;1H/t25?,31-,34+;/m1./s1

Standard InChI Key:  QLKVYUYEIZLSOY-QAJMXTGNSA-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: 754.73

Molecular Weight (Monoisotopic): 754.2801

AlogP: 4.66

#Rotatable Bonds: 12

Polar Surface Area: 124.90

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.39

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.20

Np Likeness Score: -0.69

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]

2. 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