Ac-D-Dip-Leu-Asp-Ile-Ile-Trp.di sodium salt

ID: ALA1788127

Chembl Id: CHEMBL1788127

PubChem CID: 54580805

Max Phase: Preclinical

Molecular Formula: C50H63N7Na2O10

Molecular Weight: 924.11

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](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])[C@@H](C)CC.[Na+].[Na+]

Standard InChI:  InChI=1S/C50H65N7O10.2Na/c1-8-29(5)42(47(63)55-39(50(66)67)25-34-27-51-36-23-17-16-22-35(34)36)57-48(64)43(30(6)9-2)56-46(62)38(26-40(59)60)53-45(61)37(24-28(3)4)54-49(65)44(52-31(7)58)41(32-18-12-10-13-19-32)33-20-14-11-15-21-33;;/h10-23,27-30,37-39,41-44,51H,8-9,24-26H2,1-7H3,(H,52,58)(H,53,61)(H,54,65)(H,55,63)(H,56,62)(H,57,64)(H,59,60)(H,66,67);;/q;2*+1/p-2/t29-,30-,37-,38-,39-,42-,43-,44+;;/m0../s1

Standard InChI Key:  SYWTVIFALZSFEA-NSZGIQAISA-L

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: 924.11

Molecular Weight (Monoisotopic): 923.4793

AlogP: 4.17

#Rotatable Bonds: 25

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: 3.78

CX Basic pKa: ┄

CX LogP: 4.74

CX LogD: -1.44

Aromatic Rings: 4

Heavy Atoms: 67

QED Weighted: 0.05

Np Likeness Score: 0.09

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