(7E,9E,11Z,14Z)-(S)-6-[(R)-2-(4-Amino-4-carboxy-butyrylamino)-2-(carboxymethyl-carbamoyl)-ethylsulfanyl]-5-hydroxy-icosa-7,9,11,14-tetraenoic acid

ID: ALA495936

Chembl Id: CHEMBL495936

PubChem CID: 44563898

Max Phase: Preclinical

Molecular Formula: C30H47N3O9S

Molecular Weight: 625.79

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Leukotriene C4 | LEUKOTRIEN C4|CHEMBL495936|GWNVDXQDILPJIG-YKRBYRBKSA-N|BDBM50485596

Synonyms from Alternative Forms(1):Leukotriene C4

Canonical SMILES:  CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O

Standard InChI:  InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23+,24-,25+/m0/s1

Standard InChI Key:  GWNVDXQDILPJIG-YKRBYRBKSA-N

Alternative Forms

1. Parent:

   

   ALA495936

   LEUKOTRIEN C4

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: 625.79

Molecular Weight (Monoisotopic): 625.3033

AlogP: 2.78

#Rotatable Bonds: 25

Polar Surface Area: 216.35

Molecular Species: ZWITTERION

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.80

CX Basic pKa: 9.31

CX LogP: -0.01

CX LogD: -6.08

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.04

Np Likeness Score: 1.32

References

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Source

Source(2):

• Scientific Literature
• TP-search Transporter Database