ID: ALA2370070

Max Phase: Preclinical

Molecular Formula: C43H60N8O10

Molecular Weight: 849.00

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)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/C43H60N8O10/c1-6-24(3)36(41(58)49-34(43(60)61)21-28-23-45-30-17-12-11-16-29(28)30)51-42(59)37(25(4)7-2)50-40(57)33(22-35(53)54)48-38(55)31(18-13-19-44)47-39(56)32(46-26(5)52)20-27-14-9-8-10-15-27/h8-12,14-17,23-25,31-34,36-37,45H,6-7,13,18-22,44H2,1-5H3,(H,46,52)(H,47,56)(H,48,55)(H,49,58)(H,50,57)(H,51,59)(H,53,54)(H,60,61)/t24-,25-,31-,32+,33-,34-,36-,37-/m0/s1

Standard InChI Key:  WXVKATPLQWNUHO-POYKSISPSA-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: 849.00

Molecular Weight (Monoisotopic): 848.4432

AlogP: 1.27

#Rotatable Bonds: 25

Polar Surface Area: 291.01

Molecular Species: ZWITTERION

HBA: 9

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.65

CX Basic pKa: 9.60

CX LogP: -1.16

CX LogD: -3.97

Aromatic Rings: 3

Heavy Atoms: 61

QED Weighted: 0.06

Np Likeness Score: 0.17

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