ID: ALA5207936

Max Phase: Preclinical

Molecular Formula: C118H162N36O25S2

Molecular Weight: 2548.95

Representations

Canonical SMILES:  CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCOCCOCCC(=O)O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=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]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C118H162N36O25S2/c1-2-3-24-81-98(160)136-60-95(155)139-90(53-70-58-127-64-137-70)107(169)145-86(49-66-18-6-4-7-19-66)103(165)141-83(28-15-37-130-115(121)122)100(162)148-89(52-69-57-135-80-26-13-11-23-73(69)80)106(168)150-92(55-97(158)159)109(171)144-85(30-17-39-132-117(125)126)102(164)152-94-63-181-113-77-34-32-75-74(78(75)61-179-118(174)133-40-42-176-44-46-178-48-47-177-45-43-175-41-35-96(156)157)31-33-76(77)112(153-154-113)180-62-93(110(172)140-81)151-101(163)84(29-16-38-131-116(123)124)143-105(167)88(51-68-56-134-79-25-12-10-22-72(68)79)147-99(161)82(27-14-36-129-114(119)120)142-104(166)87(50-67-20-8-5-9-21-67)146-108(170)91(149-111(94)173)54-71-59-128-65-138-71/h4-13,18-23,25-26,56-59,64-65,74-75,78,81-94,134-135H,2-3,14-17,24,27-55,60-63H2,1H3,(H,127,137)(H,128,138)(H,133,174)(H,136,160)(H,139,155)(H,140,172)(H,141,165)(H,142,166)(H,143,167)(H,144,171)(H,145,169)(H,146,170)(H,147,161)(H,148,162)(H,149,173)(H,150,168)(H,151,163)(H,152,164)(H,156,157)(H,158,159)(H4,119,120,129)(H4,121,122,130)(H4,123,124,131)(H4,125,126,132)/t74?,75?,78?,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-/m0/s1

Standard InChI Key:  WBTHAPYEEKFPSX-GFOHKEJPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2548.95

Molecular Weight (Monoisotopic): 2547.1953

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. White AM, Dellsén A, Larsson N, Kaas Q, Jansen F, Plowright AT, Knerr L, Durek T, Craik DJ..  (2022)  Late-Stage Functionalization with Cysteine Staples Generates Potent and Selective Melanocortin Receptor-1 Agonists.,  65  (19.0): [PMID:36167503] [10.1021/acs.jmedchem.2c00793]

Source

Source(1):

• Scientific Literature