ID: ALA408437

Max Phase: Preclinical

Molecular Formula: C116H147N29O28

Molecular Weight: 2395.63

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C116H147N29O28/c1-10-59(6)97(113(169)141-88(116(172)173)42-67-50-123-76-28-19-16-25-73(67)76)144-112(168)96(58(4)5)143-110(166)87(47-95(153)154)139-101(157)77(34-35-90(117)148)131-107(163)84(44-69-52-120-56-127-69)132-99(155)60(7)128-102(158)79(38-63-21-12-11-13-22-63)134-104(160)80(39-64-30-32-70(147)33-31-64)135-103(159)78(37-57(2)3)133-105(161)81(40-65-48-121-74-26-17-14-23-71(65)74)137-109(165)86-46-92(150)124-53-93(151)130-85(45-91(118)149)108(164)136-82(41-66-49-122-75-27-18-15-24-72(66)75)106(162)138-83(43-68-51-119-55-126-68)100(156)125-54-94(152)142-98(62(9)146)114(170)129-61(8)115(171)145-36-20-29-89(145)111(167)140-86/h11-19,21-28,30-33,48-52,55-62,77-89,96-98,121-123,146-147H,10,20,29,34-47,53-54H2,1-9H3,(H2,117,148)(H2,118,149)(H,119,126)(H,120,127)(H,124,150)(H,125,156)(H,128,158)(H,129,170)(H,130,151)(H,131,163)(H,132,155)(H,133,161)(H,134,160)(H,135,159)(H,136,164)(H,137,165)(H,138,162)(H,139,157)(H,140,167)(H,141,169)(H,142,152)(H,143,166)(H,144,168)(H,153,154)(H,172,173)/t59-,60-,61-,62+,77-,78-,79-,80-,81-,82-,83+,84-,85+,86+,87-,88-,89+,96-,97-,98+/m0/s1

Standard InChI Key:  HVXXWNYSHBMHER-YBNDZOOFSA-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: 2395.63

Molecular Weight (Monoisotopic): 2394.0970

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. Suzawa T, Shibata K, Tanaka T, Matsuda Y, Yamasaki M.  (1997)  RES-701-1/endothelin-1 hybrid peptide having a potent binding activity for type B receptor,  7  (13): [10.1016/S0960-894X(97)00296-5]

Source

Source(1):

• Scientific Literature