ID: ALA4299619

Max Phase: Preclinical

Molecular Formula: C108H141N33O21

Molecular Weight: 2237.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C108H141N33O21/c1-62(142)128-78(48-67-52-114-60-126-67)98(154)133-76(44-63-20-4-2-5-21-63)96(152)131-74(29-13-37-117-108(112)113)95(151)135-80(47-66-51-119-72-27-11-9-25-70(66)72)106(162)141-43-19-35-86(141)105(161)125-59-92(148)140-42-18-34-85(140)104(160)124-58-91(147)139-41-17-33-84(139)103(159)123-57-90(146)138-40-16-32-83(138)102(158)122-56-89(145)137-39-15-31-82(137)101(157)121-55-88(144)136-38-14-30-81(136)100(156)120-54-87(143)129-79(49-68-53-115-61-127-68)99(155)134-77(45-64-22-6-3-7-23-64)97(153)130-73(28-12-36-116-107(110)111)94(150)132-75(93(109)149)46-65-50-118-71-26-10-8-24-69(65)71/h2-11,20-27,50-53,60-61,73-86,118-119H,12-19,28-49,54-59H2,1H3,(H2,109,149)(H,114,126)(H,115,127)(H,120,156)(H,121,157)(H,122,158)(H,123,159)(H,124,160)(H,125,161)(H,128,142)(H,129,143)(H,130,153)(H,131,152)(H,132,150)(H,133,154)(H,134,155)(H,135,151)(H4,110,111,116)(H4,112,113,117)/t73-,74-,75-,76+,77+,78+,79-,80+,81-,82+,83+,84+,85+,86+/m0/s1

Standard InChI Key:  IMIABEFKOHFRBE-XQINHKEHSA-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: 2237.53

Molecular Weight (Monoisotopic): 2236.0980

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. Lensing CJ, Freeman KT, Schnell SM, Adank DN, Speth RC, Haskell-Luevano C..  (2016)  An in Vitro and in Vivo Investigation of Bivalent Ligands That Display Preferential Binding and Functional Activity for Different Melanocortin Receptor Homodimers.,  59  (7): [PMID:26959173] [10.1021/acs.jmedchem.5b01894]

Source

Source(1):

• Scientific Literature