(5R,8S,11R,14S,17S,20R)-5-[[(2S)-2-acetamidohexanoyl]amino]-11-benzyl-14-(3-guanidinopropyl)-8-(1H-imidazol-4-ylmethyl)-17-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-3,22-dithia-7,10,13,16,19-pentazabicyclo[22.4.0]octacosa-1(28),24,26-triene-20-carboxamide

ID: ALA5206336

Chembl Id: CHEMBL5206336

PubChem CID: 168295644

Max Phase: Preclinical

Molecular Formula: C54H70N14O8S2

Molecular Weight: 1107.38

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2ccccc2CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O

Standard InChI:  InChI=1S/C54H70N14O8S2/c1-3-4-18-40(62-32(2)69)48(71)68-46-30-78-28-35-16-9-8-15-34(35)27-77-29-45(47(55)70)67-51(74)43(23-36-25-60-39-19-11-10-17-38(36)39)65-49(72)41(20-12-21-59-54(56)57)63-50(73)42(22-33-13-6-5-7-14-33)64-52(75)44(66-53(46)76)24-37-26-58-31-61-37/h5-11,13-17,19,25-26,31,40-46,60H,3-4,12,18,20-24,27-30H2,1-2H3,(H2,55,70)(H,58,61)(H,62,69)(H,63,73)(H,64,75)(H,65,72)(H,66,76)(H,67,74)(H,68,71)(H4,56,57,59)/t40-,41-,42+,43-,44-,45-,46-/m0/s1

Standard InChI Key:  KYLMYZLCQJJVMF-RQTVHLMQSA-N

Alternative Forms

1. Parent:

   

   ALA5206336

   ---

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

Calculated Properties

Molecular Weight: 1107.38

Molecular Weight (Monoisotopic): 1106.4942

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. Tomassi S, Dimmito MP, Cai M, D'Aniello A, Del Bene A, Messere A, Liu Z, Zhu T, Hruby VJ, Stefanucci A, Cosconati S, Mollica A, Di Maro S..  (2022)  CLIPSing Melanotan-II to Discover Multiple Functionally Selective hMCR Agonists.,  65  (5.0): [PMID:35188390] [10.1021/acs.jmedchem.1c01848]

Source

Source(1):

• Scientific Literature