ID: ALA5196407

Max Phase: Preclinical

Molecular Formula: C66H90N16O11S2

Molecular Weight: 1347.68

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSCc2cccc(c2)CSCC[C@H](C(N)=O)NC1=O

Standard InChI:  InChI=1S/C66H90N16O11S2/c1-6-38(2)55-62(90)75-48(57(67)85)23-27-94-35-42-17-12-18-43(29-42)36-95-28-24-49(74-40(4)84)58(86)80-56(39(3)83)63(91)76-50(32-45-34-70-37-73-45)59(87)77-51(30-41-15-8-7-9-16-41)64(92)81(5)53(21-13-25-71-66(68)69)60(88)78-52(31-44-33-72-47-20-11-10-19-46(44)47)65(93)82-26-14-22-54(82)61(89)79-55/h7-12,15-20,29,33-34,37-39,48-56,72,83H,6,13-14,21-28,30-32,35-36H2,1-5H3,(H2,67,85)(H,70,73)(H,74,84)(H,75,90)(H,76,91)(H,77,87)(H,78,88)(H,79,89)(H,80,86)(H4,68,69,71)/t38-,39+,48+,49+,50-,51-,52-,53-,54-,55-,56-/m0/s1

Standard InChI Key:  UKQXFLRWJYDSTM-QVKFSNMJSA-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: 1347.68

Molecular Weight (Monoisotopic): 1346.6416

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