ID: ALA263855

Max Phase: Preclinical

Molecular Formula: C117H150N28O27

Molecular Weight: 2380.66

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](Cc1ccccc1)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/C117H150N28O27/c1-12-60(7)97(113(167)140-89(117(171)172)43-69-51-123-78-31-22-19-28-75(69)78)144-114(168)98(61(8)13-2)143-110(164)88(48-95(152)153)137-103(157)79(38-58(3)4)132-106(160)85(45-71-53-120-57-127-71)131-100(154)62(9)128-102(156)80(39-65-24-15-14-16-25-65)133-104(158)81(40-66-33-35-72(147)36-34-66)139-112(166)96(59(5)6)142-109(163)83(42-68-50-122-77-30-21-18-27-74(68)77)135-108(162)87-47-92(149)124-54-93(150)130-86(46-91(118)148)107(161)134-82(41-67-49-121-76-29-20-17-26-73(67)76)105(159)136-84(44-70-52-119-56-126-70)101(155)125-55-94(151)141-99(64(11)146)115(169)129-63(10)116(170)145-37-23-32-90(145)111(165)138-87/h14-22,24-31,33-36,49-53,56-64,79-90,96-99,121-123,146-147H,12-13,23,32,37-48,54-55H2,1-11H3,(H2,118,148)(H,119,126)(H,120,127)(H,124,149)(H,125,155)(H,128,156)(H,129,169)(H,130,150)(H,131,154)(H,132,160)(H,133,158)(H,134,161)(H,135,162)(H,136,159)(H,137,157)(H,138,165)(H,139,166)(H,140,167)(H,141,151)(H,142,163)(H,143,164)(H,144,168)(H,152,153)(H,171,172)/t60-,61-,62-,63-,64+,79-,80-,81-,82-,83-,84+,85-,86+,87+,88-,89-,90+,96-,97-,98-,99+/m0/s1

Standard InChI Key:  ANPDUOIMKGXBLS-BDYQLCBVSA-N

Molecule Features

Natural Product: Yes

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: 2380.66

Molecular Weight (Monoisotopic): 2379.1225

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