ID: ALA3765529

Max Phase: Preclinical

Molecular Formula: C35H37N3O2

Molecular Weight: 531.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1ccccc1)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C35H37N3O2/c39-34(30-21-19-28(20-22-30)27-14-6-2-7-15-27)38-32(35(40)37-25-26-12-4-1-5-13-26)18-10-11-23-36-33-24-31(33)29-16-8-3-9-17-29/h1-9,12-17,19-22,31-33,36H,10-11,18,23-25H2,(H,37,40)(H,38,39)/t31?,32-,33?/m0/s1

Standard InChI Key:  CEVVHHOKZMIXGC-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: 531.70

Molecular Weight (Monoisotopic): 531.2886

AlogP: 6.08

#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:

CX Basic pKa: 9.99

CX LogP: 6.15

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -0.51

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