ID: ALA4751860

Max Phase: Preclinical

Molecular Formula: C93H150BrN33O20

Molecular Weight: 2130.34

Molecule Type: Unknown

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](CC(C)C)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](C)N)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O

Standard InChI:  InChI=1S/C93H150BrN33O20/c1-7-8-22-61(83(141)125-93(5,6)88(147)124-67(87(145)146)45-54-30-32-55(94)33-31-54)118-84(142)69-28-18-41-126(69)72(130)48-111-74(132)57(23-12-13-36-95)113-81(139)66(46-56-47-106-50-112-56)122-82(140)68(49-128)123-79(137)64(43-51(2)3)121-77(135)60(26-16-39-109-91(102)103)117-85(143)70-29-19-42-127(70)86(144)63(27-17-40-110-92(104)105)119-78(136)62(34-35-71(97)129)116-76(134)58(24-14-37-107-89(98)99)114-75(133)59(25-15-38-108-90(100)101)115-80(138)65(120-73(131)52(4)96)44-53-20-10-9-11-21-53/h9-11,20-21,30-33,47,50-52,57-70,128H,7-8,12-19,22-29,34-46,48-49,95-96H2,1-6H3,(H2,97,129)(H,106,112)(H,111,132)(H,113,139)(H,114,133)(H,115,138)(H,116,134)(H,117,143)(H,118,142)(H,119,136)(H,120,131)(H,121,135)(H,122,140)(H,123,137)(H,124,147)(H,125,141)(H,145,146)(H4,98,99,107)(H4,100,101,108)(H4,102,103,109)(H4,104,105,110)/t52-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1

Standard InChI Key:  BHVLDCAHCUHCGR-QFYFXYHTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2130.34

Molecular Weight (Monoisotopic): 2128.0918

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. Fischer C,Lamer T,Fernandez K,Gheblawi M,Wang W,Pascoe C,Lambkin G,Iturrioz X,Llorens-Cortes C,Oudit GY,Vederas JC.  (2020)  Optimizing PEG-Extended Apelin Analogues as Cardioprotective Drug Leads: Importance of the KFRR Motif and Aromatic Head Group for Improved Physiological Activity.,  63  (20): [PMID:33001648] [10.1021/acs.jmedchem.0c01395]

Source

Source(1):

• Scientific Literature