ID: ALA3764836

Max Phase: Preclinical

Molecular Formula: C36H36F3N3O2

Molecular Weight: 599.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C36H36F3N3O2/c37-36(38,39)30-15-9-10-25(22-30)24-41-35(44)32(16-7-8-21-40-33-23-31(33)28-13-5-2-6-14-28)42-34(43)29-19-17-27(18-20-29)26-11-3-1-4-12-26/h1-6,9-15,17-20,22,31-33,40H,7-8,16,21,23-24H2,(H,41,44)(H,42,43)/t31?,32-,33?/m0/s1

Standard InChI Key:  SVRXJVGEJNTFDZ-OMYKBPHGSA-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

Properties

Molecular Weight: 599.70

Molecular Weight (Monoisotopic): 599.2760

AlogP: 7.10

#Rotatable Bonds: 13

Polar Surface Area: 70.23

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.92

CX Basic pKa: 9.99

CX LogP: 7.03

CX LogD: 4.52

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: -0.78

References

1. Kakizawa T, Mizukami T, Itoh Y, Hasegawa M, Sasaki R, Suzuki T..  (2016)  Evaluation of phenylcyclopropylamine compounds by enzymatic assay of lysine-specific demethylase 2 in the presence of NPAC peptide.,  26  (4): [PMID:26794039] [10.1016/j.bmcl.2016.01.036]

2. Dai XJ, Liu Y, Xiong XP, Xue LP, Zheng YC, Liu HM..  (2020)  Tranylcypromine Based Lysine-Specific Demethylase 1 Inhibitor: Summary and Perspective.,  63  (23.0): [PMID:32931269] [10.1021/acs.jmedchem.0c00919]

Source

Source(1):

• Scientific Literature