ID: ALA5269447

Max Phase: Preclinical

Molecular Formula: C99H161BrN34O20

Molecular Weight: 2227.50

Representations

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](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/C99H161BrN34O20/c1-4-5-27-67(89(148)132-99(2,3)94(154)131-73(93(152)153)51-59-35-37-60(100)38-36-59)125-90(149)75-33-20-47-133(75)78(137)54-118-80(139)63(28-13-15-42-102)120-87(146)72(52-61-53-113-56-119-61)129-88(147)74(55-135)130-86(145)71(50-58-24-10-7-11-25-58)128-83(142)66(31-18-45-116-97(109)110)124-91(150)76-34-21-48-134(76)92(151)69(32-19-46-117-98(111)112)126-84(143)68(39-40-77(104)136)123-82(141)64(29-16-43-114-95(105)106)121-81(140)65(30-17-44-115-96(107)108)122-85(144)70(49-57-22-8-6-9-23-57)127-79(138)62(103)26-12-14-41-101/h6,8-9,22-23,35-38,53,56,58,62-76,135H,4-5,7,10-21,24-34,39-52,54-55,101-103H2,1-3H3,(H2,104,136)(H,113,119)(H,118,139)(H,120,146)(H,121,140)(H,122,144)(H,123,141)(H,124,150)(H,125,149)(H,126,143)(H,127,138)(H,128,142)(H,129,147)(H,130,145)(H,131,154)(H,132,148)(H,152,153)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1

Standard InChI Key:  UDRDNZQEHZCEMH-PFBDATDESA-N

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

Properties

Molecular Weight: 2227.50

Molecular Weight (Monoisotopic): 2225.1810

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