ID: ALA87724

Max Phase: Preclinical

Molecular Formula: C38H50N6O9

Molecular Weight: 734.85

Molecule Type: Protein

Representations

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](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C38H50N6O9/c1-6-22(4)33(37(51)43-31(38(52)53)18-25-20-39-27-15-11-10-14-26(25)27)44-36(50)30(19-32(46)47)42-34(48)28(16-21(2)3)41-35(49)29(40-23(5)45)17-24-12-8-7-9-13-24/h7-15,20-22,28-31,33,39H,6,16-19H2,1-5H3,(H,40,45)(H,41,49)(H,42,48)(H,43,51)(H,44,50)(H,46,47)(H,52,53)/t22-,28-,29+,30-,31-,33-/m0/s1

Standard InChI Key:  RKEZXGDDBOFKKM-HRHWTSPYSA-N

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

Properties

Molecular Weight: 734.85

Molecular Weight (Monoisotopic): 734.3639

AlogP: 2.05

#Rotatable Bonds: 20

Polar Surface Area: 235.89

Molecular Species: ACID

HBA: 7

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.85

CX Basic pKa:

CX LogP: 2.45

CX LogD: -3.67

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.08

Np Likeness Score: 0.10

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]

2. Doherty A, Cody W, He J, DePue P, Leonard D, Dunbar J, Hill K, Flynn M, Reynolds E.  (1993)  Design of C-terminal peptide antagonists of endothelin: structure-activity relationships of ET-[1621, D-His16],  3  (4): [10.1016/S0960-894X(01)81215-4]

Source

Source(1):

• Scientific Literature