ID: ALA5193807

Max Phase: Preclinical

Molecular Formula: C30H33FN2O5S

Molecular Weight: 552.67

Representations

Canonical SMILES:  C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCN(C(=O)OC(C)(C)C)C2)c1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C30H33FN2O5S/c1-18(20-8-10-21(11-9-20)28(35)36)32-27(34)26-23-15-16-33(29(37)38-30(2,3)4)17-25(23)39-24(26)14-7-19-5-12-22(31)13-6-19/h5-6,8-13,18H,7,14-17H2,1-4H3,(H,32,34)(H,35,36)/t18-/m0/s1

Standard InChI Key:  PMWAUQGMHPAEJN-SFHVURJKSA-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: 552.67

Molecular Weight (Monoisotopic): 552.2094

AlogP: 6.15

#Rotatable Bonds: 7

Polar Surface Area: 95.94

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.06

CX Basic pKa:

CX LogP: 6.45

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -1.22

References

1. Wang W, He J, Yang J, Zhang C, Cheng Z, Zhang Y, Zhang Q, Wang P, Tang S, Wang X, Liu M, Lu W, Zhang HK..  (2022)  Scaffold Hopping Strategy to Identify Prostanoid EP4 Receptor Antagonists for Cancer Immunotherapy.,  65  (11.0): [PMID:35640059] [10.1021/acs.jmedchem.2c00448]

Source

Source(1):

• Scientific Literature