ID: ALA4062637

Max Phase: Preclinical

Molecular Formula: C22H25Cl2N3O3S

Molecular Weight: 482.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C22H25Cl2N3O3S/c1-2-15-13-26(14-18-6-3-4-9-25-18)22(28)21-8-5-7-20(15)27(21)31(29,30)19-11-16(23)10-17(24)12-19/h3-4,6,9-12,15,20-21H,2,5,7-8,13-14H2,1H3/t15-,20+,21-/m0/s1

Standard InChI Key:  DDNVWEKTURXUTM-RVHYNSKXSA-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: 482.43

Molecular Weight (Monoisotopic): 481.0994

AlogP: 4.37

#Rotatable Bonds: 5

Polar Surface Area: 70.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.14

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -0.95

References

1. Pomplun S, Sippel C, Hähle A, Tay D, Shima K, Klages A, Ünal CM, Rieß B, Toh HT, Hansen G, Yoon HS, Bracher A, Preiser P, Rupp J, Steinert M, Hausch F..  (2018)  Chemogenomic Profiling of Human and Microbial FK506-Binding Proteins.,  61  (8): [PMID:29578710] [10.1021/acs.jmedchem.8b00137]

Source

Source(1):

• Scientific Literature