ID: ALA3770935

Max Phase: Preclinical

Molecular Formula: C16H21N5O4S2

Molecular Weight: 411.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N2CSC[C@@H]2C(=O)NO)CC1

Standard InChI:  InChI=1S/C16H21N5O4S2/c1-12-8-13(9-17)2-3-14(12)19-4-6-20(7-5-19)27(24,25)21-11-26-10-15(21)16(22)18-23/h2-3,8,15,23H,4-7,10-11H2,1H3,(H,18,22)/t15-/m1/s1

Standard InChI Key:  UGVOWFLXYXPRQV-OAHLLOKOSA-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: 411.51

Molecular Weight (Monoisotopic): 411.1035

AlogP: 0.11

#Rotatable Bonds: 4

Polar Surface Area: 116.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.70

CX Basic pKa: 0.00

CX LogP: 0.16

CX LogD: 0.14

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -1.79

References

1. Camodeca C, Nuti E, Tepshi L, Boero S, Tuccinardi T, Stura EA, Poggi A, Zocchi MR, Rossello A..  (2016)  Discovery of a new selective inhibitor of A Disintegrin And Metalloprotease 10 (ADAM-10) able to reduce the shedding of NKG2D ligands in Hodgkin's lymphoma cell models.,  111  [PMID:26871660] [10.1016/j.ejmech.2016.01.053]

Source

Source(1):

• Scientific Literature