Ac-D-Phe-Leu-Asp-Ile-Ala-Trp

ID: ALA86737

Chembl Id: CHEMBL86737

PubChem CID: 44320779

Max Phase: Preclinical

Molecular Formula: C41H55N7O10

Molecular Weight: 805.93

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C41H55N7O10/c1-7-23(4)35(40(56)43-24(5)36(52)47-33(41(57)58)19-27-21-42-29-16-12-11-15-28(27)29)48-39(55)32(20-34(50)51)46-37(53)30(17-22(2)3)45-38(54)31(44-25(6)49)18-26-13-9-8-10-14-26/h8-16,21-24,30-33,35,42H,7,17-20H2,1-6H3,(H,43,56)(H,44,49)(H,45,54)(H,46,53)(H,47,52)(H,48,55)(H,50,51)(H,57,58)/t23-,24-,30-,31+,32-,33-,35-/m0/s1

Standard InChI Key:  NJCZWMGWYONMBK-DTQZHFBISA-N

Alternative Forms

1. Parent:

   

   ALA86737

   Ac-D-Phe-Leu-Asp-Ile-Ala-Trp

Molecule Features

Natural Product: No

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

Calculated Properties

Molecular Weight: 805.93

Molecular Weight (Monoisotopic): 805.4010

AlogP: 1.55

#Rotatable Bonds: 22

Polar Surface Area: 264.99

Molecular Species: ACID

HBA: 8

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.70

CX Basic pKa: ┄

CX LogP: 1.91

CX LogD: -4.33

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.07

Np Likeness Score: 0.07

References

1. Doherty AM, Cody WL, DePue PL, He JX, Waite LA, Leonard DM, Leitz NL, Dudley DT, Rapundalo ST, Hingorani GP..  (1993)  Structure-activity relationships of C-terminal endothelin hexapeptide antagonists.,  36  (18): [PMID:8410970] [10.1021/jm00070a001]

Source

Source(1):

• Scientific Literature