ID: ALA5204709

Max Phase: Preclinical

Molecular Formula: C27H35N3O3S

Molecular Weight: 481.66

Representations

Canonical SMILES:  [2H]C([2H])(NC(=O)c1c(C)n([C@H](C)C2CCC(OC)CC2)c2ccccc12)c1c(SC)cc(C)[nH]c1=O

Standard InChI:  InChI=1S/C27H35N3O3S/c1-16-14-24(34-5)22(26(31)29-16)15-28-27(32)25-18(3)30(23-9-7-6-8-21(23)25)17(2)19-10-12-20(33-4)13-11-19/h6-9,14,17,19-20H,10-13,15H2,1-5H3,(H,28,32)(H,29,31)/t17-,19?,20?/m1/s1/i15D2

Standard InChI Key:  BSTSCQAGPZORCN-BGXSWWFZSA-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: 481.66

Molecular Weight (Monoisotopic): 481.2399

AlogP: 5.36

#Rotatable Bonds: 7

Polar Surface Area: 76.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.26

CX Basic pKa:

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -0.89

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