ID: ALA4649741

Max Phase: Preclinical

Molecular Formula: C29H38ClN5O5S2

Molecular Weight: 636.24

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1cc(Cl)c(C(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)cc1N1CCO[C@H](C)C1

Standard InChI:  InChI=1S/C29H38ClN5O5S2/c1-4-39-26-18-23(30)22(17-25(26)35-13-14-40-20(2)19-35)28(36)32-29-31-24-7-6-21(16-27(24)41-29)42(37,38)15-5-8-34-11-9-33(3)10-12-34/h6-7,16-18,20H,4-5,8-15,19H2,1-3H3,(H,31,32,36)/t20-/m1/s1

Standard InChI Key:  CGNPOKNBKXLUSH-HXUWFJFHSA-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: 636.24

Molecular Weight (Monoisotopic): 635.2003

AlogP: 4.24

#Rotatable Bonds: 10

Polar Surface Area: 104.31

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.75

CX Basic pKa: 6.50

CX LogP: 3.92

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.35

Np Likeness Score: -2.36

References

1. Davidsson Ö, Nilsson K, Brånalt J, Andersson T, Berggren K, Chen Y, Fjellström O, Gradén H, Gustafsson L, Hermansson NO, Jansen F, Johannesson P, Ohlsson B, Tyrchan C, Wellner A, Wellner E, Ölwegård-Halvarsson M..  (2020)  Identification of novel GPR81 agonist lead series for target biology evaluation.,  30  (4): [PMID:31932225] [10.1016/j.bmcl.2020.126953]

Source

Source(1):

• Scientific Literature