ID: ALA4534834

Max Phase: Preclinical

Molecular Formula: C20H19NO4S

Molecular Weight: 369.44

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)NC(=O)COc2ccc3ccccc3c2)c(C)c1

Standard InChI:  InChI=1S/C20H19NO4S/c1-14-7-10-19(15(2)11-14)26(23,24)21-20(22)13-25-18-9-8-16-5-3-4-6-17(16)12-18/h3-12H,13H2,1-2H3,(H,21,22)

Standard InChI Key:  KCRXXSQZEZOCFM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 369.44

Molecular Weight (Monoisotopic): 369.1035

AlogP: 3.34

#Rotatable Bonds: 5

Polar Surface Area: 72.47

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.93

CX Basic pKa:

CX LogP: 4.10

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.31

References

1. Wang P, Luchowska-Stańska U, van Basten B, Chen H, Liu Z, Wiejak J, Whelan P, Morgan D, Lochhead E, Barker G, Rehmann H, Yarwood SJ, Zhou J..  (2020)  Synthesis and Biochemical Evaluation of Noncyclic Nucleotide Exchange Proteins Directly Activated by cAMP 1 (EPAC1) Regulators.,  63  (10): [PMID:32340447] [10.1021/acs.jmedchem.9b02094]

2. Shao H, Mohamed H, Boulton S, Huang J, Wang P, Chen H, Zhou J, Luchowska-Stańska U, Jentsch NG, Armstrong AL, Magolan J, Yarwood S, Melacini G..  (2020)  Mechanism of Action of an EPAC1-Selective Competitive Partial Agonist.,  63  (9): [PMID:32297742] [10.1021/acs.jmedchem.9b02151]

Source

Source(1):

• Scientific Literature