ID: ALA263294

Max Phase: Preclinical

Molecular Formula: C101H114N22O23

Molecular Weight: 2004.15

Molecule Type: Protein

Representations

Canonical SMILES:  C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C101H114N22O23/c1-54-100(144)123-36-16-27-81(123)98(142)120-79(47-84(129)107-51-85(130)111-77(45-82(102)127)95(139)116-75(43-62-49-106-69-26-15-13-24-67(62)69)94(138)118-76(44-63-50-104-53-109-63)88(132)108-52-86(131)122-87(55(2)124)99(143)110-54)97(141)117-74(42-61-48-105-68-25-14-12-23-66(61)68)93(137)114-70(37-56-17-6-3-7-18-56)89(133)112-71(38-57-19-8-4-9-20-57)91(135)119-78(46-83(103)128)96(140)115-72(39-59-28-32-64(125)33-29-59)90(134)113-73(40-60-30-34-65(126)35-31-60)92(136)121-80(101(145)146)41-58-21-10-5-11-22-58/h3-15,17-26,28-35,48-50,53-55,70-81,87,105-106,124-126H,16,27,36-47,51-52H2,1-2H3,(H2,102,127)(H2,103,128)(H,104,109)(H,107,129)(H,108,132)(H,110,143)(H,111,130)(H,112,133)(H,113,134)(H,114,137)(H,115,140)(H,116,139)(H,117,141)(H,118,138)(H,119,135)(H,120,142)(H,121,136)(H,122,131)(H,145,146)/t54-,55+,70-,71-,72-,73-,74-,75-,76+,77+,78-,79+,80+,81+,87+/m0/s1

Standard InChI Key:  DQGIAGMDBFNOJS-XRNGKLPGSA-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: 2004.15

Molecular Weight (Monoisotopic): 2002.8427

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Shibata K, Yano K, Tanaka T, Matsuda Y, Yamasaki M.  (1996)  Analogs of an endothelin antagonist RES-701-1: substitutions of C-terminal amino acid,  6  (7): [10.1016/0960-894X(96)00127-8]

Source

Source(1):

• Scientific Literature