ID: ALA319537

Max Phase: Preclinical

Molecular Formula: C48H63N7O9

Molecular Weight: 882.07

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](N)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C48H63N7O9/c1-7-28(5)41(46(61)53-37(48(63)64)24-32-26-50-34-22-16-15-21-33(32)34)55-47(62)42(29(6)8-2)54-44(59)36(25-38(56)57)51-43(58)35(23-27(3)4)52-45(60)40(49)39(30-17-11-9-12-18-30)31-19-13-10-14-20-31/h9-22,26-29,35-37,39-42,50H,7-8,23-25,49H2,1-6H3,(H,51,58)(H,52,60)(H,53,61)(H,54,59)(H,55,62)(H,56,57)(H,63,64)/t28-,29-,35-,36-,37-,40-,41-,42-/m0/s1

Standard InChI Key:  UFEOKDZSHDFLTG-SVTGUICBSA-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: 882.07

Molecular Weight (Monoisotopic): 881.4687

AlogP: 3.99

#Rotatable Bonds: 24

Polar Surface Area: 261.91

Molecular Species: ACID

HBA: 8

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.78

CX Basic pKa: 7.67

CX LogP: 2.38

CX LogD: -0.59

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.05

Np Likeness Score: 0.13

References

1. Cody WL, He JX, DePue PL, Waite LA, Leonard DM, Sefler AM, Kaltenbronn JS, Haleen SJ, Walker DM, Flynn MA..  (1995)  Structure-activity relationships of the potent combined endothelin-A/endothelin-B receptor antagonist Ac-DDip16-Leu-Asp-Ile-Ile-Trp21: development of endothelin-B receptor selective antagonists.,  38  (15): [PMID:7636842] [10.1021/jm00015a003]

Source

Source(1):

• Scientific Literature