ID: ALA5199932

Max Phase: Preclinical

Molecular Formula: C56H78N16O11S2

Molecular Weight: 1215.47

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

Standard InChI:  InChI=1S/C56H78N16O11S2/c1-6-30(2)45-52(80)68-41(47(57)75)27-84-85-28-42(64-32(4)74)49(77)70-46(31(3)73)53(81)65-38(24-35-26-60-29-63-35)48(76)66-39(22-33-14-8-7-9-15-33)54(82)71(5)43(18-12-20-61-56(58)59)50(78)67-40(23-34-25-62-37-17-11-10-16-36(34)37)55(83)72-21-13-19-44(72)51(79)69-45/h7-11,14-17,25-26,29-31,38-46,62,73H,6,12-13,18-24,27-28H2,1-5H3,(H2,57,75)(H,60,63)(H,64,74)(H,65,81)(H,66,76)(H,67,78)(H,68,80)(H,69,79)(H,70,77)(H4,58,59,61)/t30-,31+,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1

Standard InChI Key:  SGKSNHUSKUVYHG-HCOONLMZSA-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: 1215.47

Molecular Weight (Monoisotopic): 1214.5477

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