ID: ALA4633001

Max Phase: Preclinical

Molecular Formula: C116H196N42O34S6

Molecular Weight: 2915.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C116H196N42O34S6/c1-12-55(5)85-110(188)142-68(30-31-81(120)163)98(176)139-65(25-15-17-33-118)99(177)155-86(56(6)13-2)112(190)158-38-22-29-80(158)108(186)151-76-50-196-198-52-78(107(185)156-88(61(11)162)113(191)192)150-97(175)64(24-14-16-32-117)138-95(173)66(26-19-35-129-115(123)124)140-96(174)67(27-20-36-130-116(125)126)141-102(180)72(46-160)146-105(183)77-51-197-194-48-74(104(182)145-71(45-159)93(171)133-44-84(166)157-37-21-28-79(157)109(187)154-85)147-91(169)59(9)136-90(168)58(8)135-82(164)42-131-89(167)57(7)137-100(178)70(40-62-41-127-53-134-62)144-101(179)69(39-54(3)4)143-103(181)75(148-92(170)63(119)23-18-34-128-114(121)122)49-195-193-47-73(149-106(76)184)94(172)132-43-83(165)153-87(60(10)161)111(189)152-77/h41,53-61,63-80,85-88,159-162H,12-40,42-52,117-119H2,1-11H3,(H2,120,163)(H,127,134)(H,131,167)(H,132,172)(H,133,171)(H,135,164)(H,136,168)(H,137,178)(H,138,173)(H,139,176)(H,140,174)(H,141,180)(H,142,188)(H,143,181)(H,144,179)(H,145,182)(H,146,183)(H,147,169)(H,148,170)(H,149,184)(H,150,175)(H,151,186)(H,152,189)(H,153,165)(H,154,187)(H,155,177)(H,156,185)(H,191,192)(H4,121,122,128)(H4,123,124,129)(H4,125,126,130)/t55-,56-,57-,58-,59-,60+,61+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,85-,86-,87-,88-/m0/s1

Standard InChI Key:  NRKDEONHSXODFG-RXGVUZTQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2915.51

Molecular Weight (Monoisotopic): 2913.3223

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. Reynaud S, Ciolek J, Degueldre M, Saez NJ, Sequeira AF, Duhoo Y, Brás JLA, Meudal H, Cabo Díez M, Fernández Pedrosa V, Verdenaud M, Boeri J, Pereira Ramos O, Ducancel F, Vanden Driessche M, Fourmy R, Violette A, Upert G, Mourier G, Beck-Sickinger AG, Mörl K, Landon C, Fontes CMGA, Miñambres Herráiz R, Rodríguez de la Vega RC, Peigneur S, Tytgat J, Quinton L, De Pauw E, Vincentelli R, Servent D, Gilles N..  (2020)  A Venomics Approach Coupled to High-Throughput Toxin Production Strategies Identifies the First Venom-Derived Melanocortin Receptor Agonists.,  63  (15): [PMID:32602722] [10.1021/acs.jmedchem.0c00485]

Source

Source(1):

• Scientific Literature