ID: ALA2415018

Max Phase: Preclinical

Molecular Formula: C118H178N28O16

Molecular Weight: 2244.90

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C(O)CCC(C)C(O)CCC(C)C(CCC(O)C(C)CCC(O)C(C)CCC(OCCCCc1cn(CCCCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)C(C)C)OCCCCc1cn(CCCCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1

Standard InChI:  InChI=1S/C118H178N28O16/c1-75(2)101(147)49-45-77(5)103(149)51-47-80(8)106(162-60-28-24-36-86-72-146(144-142-86)58-26-12-18-44-108(152)134-100(66-88-70-126-74-132-88)116(160)140-98(62-82-33-15-10-16-34-82)114(158)136-94(42-30-56-128-118(123)124)112(156)138-96(110(120)154)64-84-68-130-92-40-22-20-38-90(84)92)54-52-104(150)78(6)46-50-102(148)79(7)48-53-105(76(3)4)161-59-27-23-35-85-71-145(143-141-85)57-25-11-17-43-107(151)133-99(65-87-69-125-73-131-87)115(159)139-97(61-81-31-13-9-14-32-81)113(157)135-93(41-29-55-127-117(121)122)111(155)137-95(109(119)153)63-83-67-129-91-39-21-19-37-89(83)91/h9-10,13-16,19-22,31-34,37-40,67-80,93-106,129-130,147-150H,11-12,17-18,23-30,35-36,41-66H2,1-8H3,(H2,119,153)(H2,120,154)(H,125,131)(H,126,132)(H,133,151)(H,134,152)(H,135,157)(H,136,158)(H,137,155)(H,138,156)(H,139,159)(H,140,160)(H4,121,122,127)(H4,123,124,128)/t77?,78?,79?,80?,93-,94-,95-,96-,97+,98+,99-,100-,101?,102?,103?,104?,105?,106?/m0/s1

Standard InChI Key:  SDCXHZWWIVATCT-DXPBVPIUSA-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: 2244.90

Molecular Weight (Monoisotopic): 2243.3976

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. Alleti R, Vagner J, Dehigaspitiya DC, Moberg VE, Elshan NG, Tafreshi NK, Brabez N, Weber CS, Lynch RM, Hruby VJ, Gillies RJ, Morse DL, Mash EA..  (2013)  Synthesis and characterization of time-resolved fluorescence probes for evaluation of competitive binding to melanocortin receptors.,  21  (17): [PMID:23890524] [10.1016/j.bmc.2013.06.052]

Source

Source(1):

• Scientific Literature