SID50106259

ID: ALA189382

Chembl Id: CHEMBL189382

PubChem CID: 11957542

Max Phase: Preclinical

Molecular Formula: C15H27N5O5

Molecular Weight: 357.41

Molecule Type: Small molecule

Names and Identifiers

Synonyms: E-64 | e-64|SDCCGSBI-0050464.P002|Lopac0_000480|CHEMBL189382|HMS3261O22|Tox21_500480|CCG-204571|LP00480|NCGC00093887-01|NCGC00093887-02|NCGC00093887-03|NCGC00093887-04|NCGC00261165-01|EU-0100480|E 3132|SR-01000075854|SR-01000075854-1|3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

Canonical SMILES:  CC(C)C[C@H](NC(=O)C1OC1C(=O)O)C(=O)NCCCCNC(=N)N

Standard InChI:  InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10?,11?/m0/s1

Standard InChI Key:  LTLYEAJONXGNFG-WHXUTIOJSA-N

Alternative Forms

1. Parent:

   

   ALA189382

   Sdccgsbi-0050464.P002

Molecule Features

Natural Product: Yes

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: 357.41

Molecular Weight (Monoisotopic): 357.2012

AlogP: -1.25

#Rotatable Bonds: 11

Polar Surface Area: 169.93

Molecular Species: ZWITTERION

HBA: 5

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.67

CX Basic pKa: 11.86

CX LogP: -2.73

CX LogD: -2.73

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.12

Np Likeness Score: 0.45

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. Schröder J, Klinger A, Oellien F, Marhöfer RJ, Duszenko M, Selzer PM..  (2013)  Docking-based virtual screening of covalently binding ligands: an orthogonal lead discovery approach.,  56  (4): [PMID:23350811] [10.1021/jm3013932]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays