ID: ALA5198484

Max Phase: Preclinical

Molecular Formula: C36H35NO7

Molecular Weight: 593.68

Representations

Canonical SMILES:  CC1=C[C@@H](/C=C(\C)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)c3ccc(Oc4cccnc4)cc3)C[C@@H]2C1

Standard InChI:  InChI=1S/C36H35NO7/c1-23-18-29(20-24(2)26-5-7-27(8-6-26)33(38)39)36(35(41)42)15-13-25(21-30(36)19-23)14-17-43-34(40)28-9-11-31(12-10-28)44-32-4-3-16-37-22-32/h3-13,15-16,18,20,22,25,29-30H,14,17,19,21H2,1-2H3,(H,38,39)(H,41,42)/b24-20+/t25-,29-,30-,36+/m0/s1

Standard InChI Key:  QGJJPEJOSVXUMF-JWZNTPTQSA-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: 593.68

Molecular Weight (Monoisotopic): 593.2414

AlogP: 7.45

#Rotatable Bonds: 10

Polar Surface Area: 123.02

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.75

CX Basic pKa: 4.90

CX LogP: 5.82

CX LogD: 0.79

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: 0.68

References

1. Negi A, Murphy PV..  (2021)  Development of Mcl-1 inhibitors for cancer therapy.,  210  [PMID:33333396] [10.1016/j.ejmech.2020.113038]

Source

Source(1):

• Scientific Literature