ID: ALA4796861

Max Phase: Preclinical

Molecular Formula: C26H26N4O4S

Molecular Weight: 490.59

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CS(=O)(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c1C

Standard InChI:  InChI=1S/C26H26N4O4S/c1-5-35(33,34)30-24-15(2)23(27-17(24)4)14-21-20-13-19(11-12-22(20)29-26(21)32)25(31)28-16(3)18-9-7-6-8-10-18/h5-14,16,27,30H,1H2,2-4H3,(H,28,31)(H,29,32)/b21-14-/t16-/m1/s1

Standard InChI Key:  RFMPRQHYRZZWNZ-QAIWHXNASA-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: 490.59

Molecular Weight (Monoisotopic): 490.1675

AlogP: 4.50

#Rotatable Bonds: 7

Polar Surface Area: 120.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.42

CX Basic pKa:

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -0.74

References

1. Rowlands RA,Chen Q,Bouley RA,Avramova LV,Tesmer JJG,White AD.  (2021)  Generation of Highly Selective, Potent, and Covalent G Protein-Coupled Receptor Kinase 5 Inhibitors.,  64  (1.0): [PMID:33393767] [10.1021/acs.jmedchem.0c01522]

Source

Source(1):

• Scientific Literature