tert-butyl (1R,2S)-2-(4-(tert-butoxycarbonyloxy)phenyl)cyclopropylcarbamate

ID: ALA3786652

Chembl Id: CHEMBL3786652

PubChem CID: 86343599

Max Phase: Preclinical

Molecular Formula: C19H27NO5

Molecular Weight: 349.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1ccc(OC(=O)OC(C)(C)C)cc1

Standard InChI:  InChI=1S/C19H27NO5/c1-18(2,3)24-16(21)20-15-11-14(15)12-7-9-13(10-8-12)23-17(22)25-19(4,5)6/h7-10,14-15H,11H2,1-6H3,(H,20,21)/t14-,15+/m0/s1

Standard InChI Key:  VVFYDJJSFHIMKO-LSDHHAIUSA-N

Alternative Forms

1. Parent:

   

   ALA3786652

   tert-butyl [4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate

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: 349.43

Molecular Weight (Monoisotopic): 349.1889

AlogP: 4.38

#Rotatable Bonds: 3

Polar Surface Area: 73.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -0.44

References

1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ..  (2016)  Recent Progress in Histone Demethylase Inhibitors.,  59  (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758]

2. Hoang N, Zhang X, Zhang C, Vo V, Leng F, Saxena L, Yin F, Lu F, Zheng G, Bhowmik P, Zhang H..  (2018)  New histone demethylase LSD1 inhibitor selectively targets teratocarcinoma and embryonic carcinoma cells.,  26  (8): [PMID:29439916] [10.1016/j.bmc.2018.01.031]

Source

Source(1):

• Scientific Literature