ID: ALA8234

Max Phase: Preclinical

Molecular Formula: C28H37N5O7

Molecular Weight: 555.63

Molecule Type: Protein

Representations

Synonyms (3): Enkephalin | Leu-enkephalin | Leucine- enkephalin
Synonyms from Alternative Forms(3):

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1

Standard InChI Key:  URLZCHNOLZSCCA-VABKMULXSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 555.63

Molecular Weight (Monoisotopic): 555.2693

AlogP: -0.16

#Rotatable Bonds: 15

Polar Surface Area: 199.95

Molecular Species: ACID

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.00

CX Basic pKa: 7.73

CX LogP: -1.86

CX LogD: -2.01

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.16

Np Likeness Score: -0.01

References

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Source

Source(5):

• Scientific Literature
• PubChem BioAssays
• TP-search Transporter Database
• SARS-CoV-2 Screening Data 2020-21
• EUbOPEN Chemogenomic Library