ID: ALA2348608

Max Phase: Preclinical

Molecular Formula: C24H26Cl2N2O6S

Molecular Weight: 541.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(c(OC)c1)[C@]1(C)C3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1cc(Cl)c(O)c(Cl)c1

Standard InChI:  InChI=1S/C24H26Cl2N2O6S/c1-24-20-6-4-5-18(28(20)35(31,32)15-11-16(25)22(29)17(26)12-15)23(30)27(24)8-7-13-9-14(33-2)10-19(34-3)21(13)24/h9-12,18,20,29H,4-8H2,1-3H3/t18-,20?,24-/m0/s1

Standard InChI Key:  JOOAUBHCGZYHJB-LUMFDWGNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 541.45

Molecular Weight (Monoisotopic): 540.0889

AlogP: 3.94

#Rotatable Bonds: 4

Polar Surface Area: 96.38

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.39

CX Basic pKa:

CX LogP: 3.79

CX LogD: 2.07

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.63

Np Likeness Score: 0.15

References

1. Wang Y, Kirschner A, Fabian AK, Gopalakrishnan R, Kress C, Hoogeland B, Koch U, Kozany C, Bracher A, Hausch F..  (2013)  Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control.,  56  (10): [PMID:23647266] [10.1021/jm400087k]

Source

Source(1):

• Scientific Literature