ID: ALA414047

Max Phase: Preclinical

Molecular Formula: C117H150N28O28

Molecular Weight: 2396.65

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](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](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](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C117H150N28O28/c1-12-59(7)97(113(168)140-89(117(172)173)42-68-50-123-78-26-19-16-23-75(68)78)144-114(169)98(60(8)13-2)143-110(165)88(47-95(153)154)137-103(158)79(37-57(3)4)132-106(161)85(44-70-52-120-56-127-70)131-100(155)61(9)128-102(157)80(38-64-28-32-71(147)33-29-64)133-104(159)81(39-65-30-34-72(148)35-31-65)139-112(167)96(58(5)6)142-109(164)83(41-67-49-122-77-25-18-15-22-74(67)77)135-108(163)87-46-92(150)124-53-93(151)130-86(45-91(118)149)107(162)134-82(40-66-48-121-76-24-17-14-21-73(66)76)105(160)136-84(43-69-51-119-55-126-69)101(156)125-54-94(152)141-99(63(11)146)115(170)129-62(10)116(171)145-36-20-27-90(145)111(166)138-87/h14-19,21-26,28-35,48-52,55-63,79-90,96-99,121-123,146-148H,12-13,20,27,36-47,53-54H2,1-11H3,(H2,118,149)(H,119,126)(H,120,127)(H,124,150)(H,125,156)(H,128,157)(H,129,170)(H,130,151)(H,131,155)(H,132,161)(H,133,159)(H,134,162)(H,135,163)(H,136,160)(H,137,158)(H,138,166)(H,139,167)(H,140,168)(H,141,152)(H,142,164)(H,143,165)(H,144,169)(H,153,154)(H,172,173)/t59-,60-,61-,62-,63+,79-,80-,81-,82-,83-,84+,85-,86+,87+,88-,89-,90+,96-,97-,98-,99+/m0/s1

Standard InChI Key:  RTHOETHGYZVSOV-ADRWOKQDSA-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: 2396.65

Molecular Weight (Monoisotopic): 2395.1174

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