ID: ALA556199

Max Phase: Preclinical

Molecular Formula: C20H27ClN6O4S

Molecular Weight: 446.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.Cl

Standard InChI:  InChI=1S/C20H26N6O4S.ClH/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19;/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23);1H/t12-,14+,15+;/m1./s1

Standard InChI Key:  RJGFYDAIAYFTCT-WEMUQIOZSA-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: 446.53

Molecular Weight (Monoisotopic): 446.1736

AlogP: 0.00

#Rotatable Bonds: 8

Polar Surface Area: 164.00

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.24

CX Basic pKa: 11.05

CX LogP: -1.07

CX LogD: -3.26

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.19

Np Likeness Score: -0.30

References

1. Costanzo MJ, Yabut SC, Almond HR, Andrade-Gordon P, Corcoran TW, De Garavilla L, Kauffman JA, Abraham WM, Recacha R, Chattopadhyay D, Maryanoff BE..  (2003)  Potent, small-molecule inhibitors of human mast cell tryptase. Antiasthmatic action of a dipeptide-based transition-state analogue containing a benzothiazole ketone.,  46  (18): [PMID:12930148] [10.1021/jm030050p]

Source

Source(1):

• Scientific Literature