ID: ALA327350

Max Phase: Preclinical

Molecular Formula: C49H65N7O8

Molecular Weight: 880.10

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C49H65N7O8/c1-8-30(5)42(47(61)54-41(49(63)64)27-35-28-50-37-23-17-16-22-36(35)37)56-48(62)43(31(6)9-2)55-46(60)40(26-34-20-14-11-15-21-34)53-44(58)38(24-29(3)4)52-45(59)39(51-32(7)57)25-33-18-12-10-13-19-33/h10-23,28-31,38-43,50H,8-9,24-27H2,1-7H3,(H,51,57)(H,52,59)(H,53,58)(H,54,61)(H,55,60)(H,56,62)(H,63,64)/t30-,31-,38-,39+,40-,41-,42-,43-/m0/s1

Standard InChI Key:  BQFWUVDRXODPBL-HZNXMSJUSA-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: 880.10

Molecular Weight (Monoisotopic): 879.4895

AlogP: 4.35

#Rotatable Bonds: 24

Polar Surface Area: 227.69

Molecular Species: ACID

HBA: 7

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.97

CX Basic pKa:

CX LogP: 5.54

CX LogD: 2.37

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.05

Np Likeness Score: 0.02

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