ID: ALA5208830

Max Phase: Preclinical

Molecular Formula: C64H86N16O11S2

Molecular Weight: 1319.63

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)CSCc2ccccc2CSC[C@@H](C(N)=O)NC1=O

Standard InChI:  InChI=1S/C64H86N16O11S2/c1-6-36(2)53-60(88)76-49(55(65)83)33-92-31-40-18-10-11-19-41(40)32-93-34-50(72-38(4)82)57(85)78-54(37(3)81)61(89)73-46(28-43-30-68-35-71-43)56(84)74-47(26-39-16-8-7-9-17-39)62(90)79(5)51(22-14-24-69-64(66)67)58(86)75-48(27-42-29-70-45-21-13-12-20-44(42)45)63(91)80-25-15-23-52(80)59(87)77-53/h7-13,16-21,29-30,35-37,46-54,70,81H,6,14-15,22-28,31-34H2,1-5H3,(H2,65,83)(H,68,71)(H,72,82)(H,73,89)(H,74,84)(H,75,86)(H,76,88)(H,77,87)(H,78,85)(H4,66,67,69)/t36-,37+,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1

Standard InChI Key:  CVFOOTMEXJIPIT-ZQZJLAJUSA-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: 1319.63

Molecular Weight (Monoisotopic): 1318.6103

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