ID: ALA5178720

Max Phase: Preclinical

Molecular Formula: C39H53N5O2

Molecular Weight: 623.89

Representations

Canonical SMILES:  CCN(c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCCCC1

Standard InChI:  InChI=1S/C39H53N5O2/c1-5-44(32-11-7-6-8-12-32)37-24-31(30-17-15-29(16-18-30)26-43-21-19-42(4)20-22-43)23-35(27(37)2)38(45)40-25-36-34-14-10-9-13-33(34)28(3)41-39(36)46/h15-18,23-24,32H,5-14,19-22,25-26H2,1-4H3,(H,40,45)(H,41,46)

Standard InChI Key:  AWROWLFZQZJJAH-UHFFFAOYSA-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: 623.89

Molecular Weight (Monoisotopic): 623.4199

AlogP: 6.37

#Rotatable Bonds: 9

Polar Surface Area: 71.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.88

CX Basic pKa: 8.15

CX LogP: 6.03

CX LogD: 5.20

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.29

Np Likeness Score: -1.02

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