Derivative of piperazine-1-carboxylic acid 5-(piperazine-1-carbonyloxy)-cyclooctyl ester

ID: ALA312463

Chembl Id: CHEMBL312463

PubChem CID: 44316015

Max Phase: Preclinical

Molecular Formula: C35H50N10O6

Molecular Weight: 706.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCNc5ccncc5)CC4)CCC3)CC2)cc1

Standard InChI:  InChI=1S/C35H50N10O6/c36-32(37)41-28-9-7-26(8-10-28)25-40-33(47)43-19-23-45(24-20-43)35(49)51-30-5-1-3-29(4-2-6-30)50-34(48)44-21-17-42(18-22-44)31(46)13-16-39-27-11-14-38-15-12-27/h7-12,14-15,29-30H,1-6,13,16-25H2,(H,38,39)(H,40,47)(H4,36,37,41)/t29-,30+

Standard InChI Key:  XAVAJFLRUXDIAA-RNPORBBMSA-N

Alternative Forms

1. Parent:

   

   ALA312463

   [5-[4-[[4-(Diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[3-(pyridin-4-ylamino)propanoyl]piperazine-1-carboxylate

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

Calculated Properties

Molecular Weight: 706.85

Molecular Weight (Monoisotopic): 706.3915

AlogP: 3.23

#Rotatable Bonds: 9

Polar Surface Area: 198.55

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 10.29

CX LogP: 0.80

CX LogD: -2.36

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.19

Np Likeness Score: -0.88

References

1. Rice KD, Wang VR, Gangloff AR, Kuo EY, Dener JM, Newcomb WS, Young WB, Putnam D, Cregar L, Wong M, Simpson PJ..  (2000)  Dibasic inhibitors of human mast cell tryptase. Part 2: structure-activity relationships and requirements for potent activity.,  10  (20): [PMID:11055356] [10.1016/s0960-894x(00)00485-6]

Source

Source(1):

• Scientific Literature