ID: ALA5203986

Max Phase: Preclinical

Molecular Formula: C102H135N33O17S2

Molecular Weight: 2159.55

Representations

Canonical SMILES:  CCCC[C@@H]1NC(=O)[C@@H]2CSCc3ccc(cc3)CSC[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/C102H135N33O17S2/c1-2-3-24-69-85(139)119-50-83(136)122-78(43-63-48-111-55-120-63)94(148)128-74(39-57-18-6-4-7-19-57)90(144)124-71(28-15-36-114-100(105)106)87(141)131-77(42-62-47-118-68-26-13-11-23-66(62)68)93(147)133-80(45-84(137)138)96(150)127-73(30-17-38-116-102(109)110)89(143)135-82-54-154-52-60-33-31-59(32-34-60)51-153-53-81(97(151)123-69)134-88(142)72(29-16-37-115-101(107)108)126-92(146)76(41-61-46-117-67-25-12-10-22-65(61)67)130-86(140)70(27-14-35-113-99(103)104)125-91(145)75(40-58-20-8-5-9-21-58)129-95(149)79(132-98(82)152)44-64-49-112-56-121-64/h4-13,18-23,25-26,31-34,46-49,55-56,69-82,117-118H,2-3,14-17,24,27-30,35-45,50-54H2,1H3,(H,111,120)(H,112,121)(H,119,139)(H,122,136)(H,123,151)(H,124,144)(H,125,145)(H,126,146)(H,127,150)(H,128,148)(H,129,149)(H,130,140)(H,131,141)(H,132,152)(H,133,147)(H,134,142)(H,135,143)(H,137,138)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-/m0/s1

Standard InChI Key:  PHHQWWPLQKXGDH-WPTGWSDQSA-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: 2159.55

Molecular Weight (Monoisotopic): 2158.0155

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