ID: ALA5208822

Max Phase: Preclinical

Molecular Formula: C30H45ClN6O2

Molecular Weight: 557.18

Representations

Canonical SMILES:  CCN(c1cc(Cl)cc(C(=O)NCc2c(CCN(C)C)cc3n(c2=O)NCC3)c1C)[C@H]1CC[C@H](N(C)C)CC1

Standard InChI:  InChI=1S/C30H45ClN6O2/c1-7-36(24-10-8-23(9-11-24)35(5)6)28-18-22(31)17-26(20(28)2)29(38)32-19-27-21(13-15-34(3)4)16-25-12-14-33-37(25)30(27)39/h16-18,23-24,33H,7-15,19H2,1-6H3,(H,32,38)/t23-,24-

Standard InChI Key:  NXEUEGIKIYTDQR-RQNOJGIXSA-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: 557.18

Molecular Weight (Monoisotopic): 556.3293

AlogP: 3.64

#Rotatable Bonds: 10

Polar Surface Area: 72.85

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.26

CX LogP: 3.02

CX LogD: -1.57

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.47

Np Likeness Score: -0.82

References

1. Xia J, Li J, Tian L, Ren X, Liu C, Liang C..  (2022)  Targeting Enhancer of Zeste Homolog 2 for the Treatment of Hematological Malignancies and Solid Tumors: Candidate Structure-Activity Relationships Insights and Evolution Prospects.,  65  (10.0): [PMID:35531606] [10.1021/acs.jmedchem.2c00047]

Source

Source(1):

• Scientific Literature