(3R,9S,12S,15S,24S,29aS)-24-((1H-indol-3-yl)methyl)-N-(2-amino-2-oxoethyl)-9-benzyl-12-(4-carbamoylbenzyl)-15-(3-guanidinopropyl)-20-hexyl-1,7,10,13,16,19,22,25-octaoxooctacosahydropyrrolo[2,1-f][1]thia[4,7,10,13,16,19,22,25]octaazacycloheptacosine-3-carboxamide

ID: ALA5174146

Chembl Id: CHEMBL5174146

PubChem CID: 168277674

Max Phase: Preclinical

Molecular Formula: C58H77N15O11S

Molecular Weight: 1192.41

Names and Identifiers

Canonical SMILES:  CCCCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(N)=O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC1=O

Standard InChI:  InChI=1S/C58H77N15O11S/c1-2-3-4-10-24-72-32-48(75)68-44(28-38-29-64-40-16-9-8-15-39(38)40)57(84)73-25-12-18-46(73)56(83)71-45(53(80)65-30-47(59)74)33-85-34-49(76)67-42(26-35-13-6-5-7-14-35)54(81)70-43(27-36-19-21-37(22-20-36)51(60)78)55(82)69-41(17-11-23-63-58(61)62)52(79)66-31-50(72)77/h5-9,13-16,19-22,29,41-46,64H,2-4,10-12,17-18,23-28,30-34H2,1H3,(H2,59,74)(H2,60,78)(H,65,80)(H,66,79)(H,67,76)(H,68,75)(H,69,82)(H,70,81)(H,71,83)(H4,61,62,63)/t41-,42-,43-,44-,45-,46-/m0/s1

Standard InChI Key:  URNMLEUXJIBQEI-JSHGGYKJSA-N

Alternative Forms

1. Parent:

   

   ALA5174146

   ---

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: 1192.41

Molecular Weight (Monoisotopic): 1191.5648

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. Yoshida S, Uehara S, Kondo N, Takahashi Y, Yamamoto S, Kameda A, Kawagoe S, Inoue N, Yamada M, Yoshimura N, Tachibana Y..  (2022)  Peptide-to-Small Molecule: A Pharmacophore-Guided Small Molecule Lead Generation Strategy from High-Affinity Macrocyclic Peptides.,  65  (15.0): [PMID:35904556] [10.1021/acs.jmedchem.2c00919]

Source

Source(1):

• Scientific Literature