ID: ALA5173305

Max Phase: Preclinical

Molecular Formula: C35H44ClN3O6

Molecular Weight: 638.21

Representations

Canonical SMILES:  CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCCCn4cc([N+](=O)[O-])nc4Cl)CC[C@]3(C)CC[C@]12C

Standard InChI:  InChI=1S/C35H44ClN3O6/c1-21-22-8-9-25-33(4,23(22)18-24(40)28(21)41)13-15-35(6)26-19-32(3,11-10-31(26,2)12-14-34(25,35)5)29(42)45-17-7-16-38-20-27(39(43)44)37-30(38)36/h8-9,18,20,26,41H,7,10-17,19H2,1-6H3/t26-,31-,32-,33+,34-,35+/m1/s1

Standard InChI Key:  QHBZROOTFSFIMF-JVIXZCSZSA-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: 638.21

Molecular Weight (Monoisotopic): 637.2919

AlogP: 8.00

#Rotatable Bonds: 6

Polar Surface Area: 124.56

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.75

CX Basic pKa:

CX LogP: 6.89

CX LogD: 6.89

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.14

Np Likeness Score: 1.78

References

1. Li N, Xu M, Zhang L, Lei Z, Chen C, Zhang T, Chen L, Sun J..  (2022)  Discovery of Novel Celastrol-Imidazole Derivatives with Anticancer Activity In Vitro and In Vivo.,  65  (6.0): [PMID:35238566] [10.1021/acs.jmedchem.1c01293]

Source

Source(1):

• Scientific Literature