(S)-2-(2-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-4-yl)methyl)-1-amino-18-(4-aminobutyl)-9-(cyclohexylmethyl)-6-((S)-1-((S)-5-guanidino-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanoyl)pyrrolidine-2-carboxamido)-12-(hydroxymethyl)-1-imino-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanamido)-2-methylpropanamido)-3-(4-bromophenyl)propanoic acid

ID: ALA5283358

Chembl Id: CHEMBL5283358

Max Phase: Preclinical

Molecular Formula: C72H113BrN22O16

Molecular Weight: 1622.74

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](CC1CCCCC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O

Standard InChI:  InChI=1S/C72H113BrN22O16/c1-4-5-17-47(64(105)93-72(2,3)69(111)92-52(68(109)110)35-42-23-25-43(73)26-24-42)87-65(106)54-21-13-32-94(54)57(98)38-82-58(99)45(18-9-10-29-74)85-62(103)51(36-44-37-79-40-83-44)90-63(104)53(39-96)91-61(102)50(34-41-15-7-6-8-16-41)89-59(100)46(19-11-30-80-70(75)76)86-66(107)55-22-14-33-95(55)67(108)49(20-12-31-81-71(77)78)88-60(101)48-27-28-56(97)84-48/h23-26,37,40-41,45-55,96H,4-22,27-36,38-39,74H2,1-3H3,(H,79,83)(H,82,99)(H,84,97)(H,85,103)(H,86,107)(H,87,106)(H,88,101)(H,89,100)(H,90,104)(H,91,102)(H,92,111)(H,93,105)(H,109,110)(H4,75,76,80)(H4,77,78,81)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1

Standard InChI Key:  YFICQONJUZATKZ-OVQKSSPKSA-N

Alternative Forms

1. Parent:

   

   ALA5283358

   ---

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: 1622.74

Molecular Weight (Monoisotopic): 1620.7888

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