(S)-2-(2-((S)-2-((S)-1-((7S,10S,13S,16S,19S)-16-((1H-imidazol-4-yl)methyl)-1-amino-19-(4-aminobutyl)-13-(hydroxymethyl)-1-imino-10-isobutyl-8,11,14,17,20-pentaoxo-7-((S)-1-((6S,9S,12S,15S,18S,21S)-1,21,25-triamino-9-(3-amino-3-oxopropyl)-18-benzyl-12,15-bis(3-guanidinopropyl)-1-imino-8,11,14,17,20-pentaoxo-2,7,10,13,16,19-hexaazapentacosanecarbonyl)pyrrolidine-2-carboxamido)-2,9,12,15,18,21-hexaazatricosane)pyrrolidine-2-carboxamido)hexanamido)-2-methylpropanamido)-3-(4-bromophenyl)propanoic acid

ID: ALA5273372

Chembl Id: CHEMBL5273372

Max Phase: Preclinical

Molecular Formula: C97H159BrN34O20

Molecular Weight: 2201.46

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O

Standard InChI:  InChI=1S/C97H159BrN34O20/c1-6-7-25-65(87(146)130-97(4,5)92(152)129-71(91(150)151)49-57-33-35-58(98)36-34-57)123-88(147)73-31-20-45-131(73)76(135)52-116-78(137)61(26-12-15-40-100)118-85(144)70(50-59-51-111-54-117-59)127-86(145)72(53-133)128-83(142)68(47-55(2)3)126-81(140)62(27-13-16-41-112-93(103)104)122-89(148)74-32-21-46-132(74)90(149)67(30-19-44-115-96(109)110)124-82(141)66(37-38-75(102)134)121-80(139)63(28-17-42-113-94(105)106)119-79(138)64(29-18-43-114-95(107)108)120-84(143)69(48-56-22-9-8-10-23-56)125-77(136)60(101)24-11-14-39-99/h8-10,22-23,33-36,51,54-55,60-74,133H,6-7,11-21,24-32,37-50,52-53,99-101H2,1-5H3,(H2,102,134)(H,111,117)(H,116,137)(H,118,144)(H,119,138)(H,120,143)(H,121,139)(H,122,148)(H,123,147)(H,124,141)(H,125,136)(H,126,140)(H,127,145)(H,128,142)(H,129,152)(H,130,146)(H,150,151)(H4,103,104,112)(H4,105,106,113)(H4,107,108,114)(H4,109,110,115)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1

Standard InChI Key:  MCKRIOHZMPWCKX-MOBVNWGTSA-N

Alternative Forms

1. Parent:

   

   ALA5273372

   ---

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: 2201.46

Molecular Weight (Monoisotopic): 2199.1653

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. Fernandez KX, Fischer C, Vu J, Gheblawi M, Wang W, Gottschalk S, Iturrioz X, Llorens-Cortés C, Oudit GY, Vederas JC..  (2021)  Metabolically stable apelin-analogues, incorporating cyclohexylalanine and homoarginine, as potent apelin receptor activators.,  12  (8.0): [PMID:34458742] [10.1039/D1MD00120E]

Source

Source(1):

• Scientific Literature