(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-9-methyl-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: ALA5278191

Chembl Id: CHEMBL5278191

Max Phase: Preclinical

Molecular Formula: C98H161BrN34O20

Molecular Weight: 2215.49

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)N(C)C(=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/C98H161BrN34O20/c1-7-8-26-65(86(145)130-98(4,5)93(153)129-71(92(151)152)50-58-34-36-59(99)37-35-58)123-87(146)73-32-21-46-132(73)77(136)53-117-79(138)62(27-13-16-41-101)119-84(143)70(51-60-52-112-55-118-60)127-85(144)72(54-134)128-89(148)75(48-56(2)3)131(6)90(149)67(28-14-17-42-113-94(104)105)125-88(147)74-33-22-47-133(74)91(150)68(31-20-45-116-97(110)111)124-82(141)66(38-39-76(103)135)122-81(140)63(29-18-43-114-95(106)107)120-80(139)64(30-19-44-115-96(108)109)121-83(142)69(49-57-23-10-9-11-24-57)126-78(137)61(102)25-12-15-40-100/h9-11,23-24,34-37,52,55-56,61-75,134H,7-8,12-22,25-33,38-51,53-54,100-102H2,1-6H3,(H2,103,135)(H,112,118)(H,117,138)(H,119,143)(H,120,139)(H,121,142)(H,122,140)(H,123,146)(H,124,141)(H,125,147)(H,126,137)(H,127,144)(H,128,148)(H,129,153)(H,130,145)(H,151,152)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H4,110,111,116)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1

Standard InChI Key:  UJXRCAJMTHSUMP-DMRUZIJISA-N

Alternative Forms

1. Parent:

   

   ALA5278191

   ---

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: 2215.49

Molecular Weight (Monoisotopic): 2213.1810

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