ID: ALA214166

Max Phase: Preclinical

Molecular Formula: C22H23N3O6

Molecular Weight: 425.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CCCC2)C(O)O1

Standard InChI:  InChI=1S/C22H23N3O6/c26-17-12-16(19(28)31-17)23-20(29)22(9-3-4-10-22)21(30)25-24-18(27)15-8-7-13-5-1-2-6-14(13)11-15/h1-2,5-8,11,16,19,28H,3-4,9-10,12H2,(H,23,29)(H,24,27)(H,25,30)/t16-,19?/m0/s1

Standard InChI Key:  AIDVSFZLQDBHOF-UCFFOFKASA-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: 425.44

Molecular Weight (Monoisotopic): 425.1587

AlogP: 0.91

#Rotatable Bonds: 4

Polar Surface Area: 133.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.81

CX Basic pKa:

CX LogP: 1.44

CX LogD: 1.44

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: -0.31

References

1. Soper DL, Sheville J, O'Neil SV, Wang Y, Laufersweiler MC, Oppong KA, Wos JA, Ellis CD, Fancher AN, Lu W, Suchanek MK, Wang RL, De B, Demuth TP..  (2006)  Synthesis and evaluation of novel 1-(2-acylhydrazinocarbonyl)-cycloalkyl carboxamides as interleukin-1beta converting enzyme (ICE) inhibitors.,  16  (16): [PMID:16782334] [10.1016/j.bmcl.2006.05.076]

Source

Source(1):

• Scientific Literature