ID: ALA4786278

Max Phase: Preclinical

Molecular Formula: C90H153BrN34O20

Molecular Weight: 2111.34

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](C)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/C90H153BrN34O20/c1-7-8-20-59(80(139)123-90(5,6)85(145)122-64(84(143)144)43-51-28-30-52(91)31-29-51)117-81(140)66-26-17-40-124(66)69(128)46-109-72(131)55(21-10-12-35-93)113-78(137)63(44-53-45-104-48-110-53)120-79(138)65(47-126)121-77(136)62(42-49(2)3)119-75(134)58(24-15-38-107-88(100)101)116-82(141)67-27-18-41-125(67)83(142)61(25-16-39-108-89(102)103)118-76(135)60(32-33-68(95)127)115-74(133)57(23-14-37-106-87(98)99)114-73(132)56(22-13-36-105-86(96)97)112-70(129)50(4)111-71(130)54(94)19-9-11-34-92/h28-31,45,48-50,54-67,126H,7-27,32-44,46-47,92-94H2,1-6H3,(H2,95,127)(H,104,110)(H,109,131)(H,111,130)(H,112,129)(H,113,137)(H,114,132)(H,115,133)(H,116,141)(H,117,140)(H,118,135)(H,119,134)(H,120,138)(H,121,136)(H,122,145)(H,123,139)(H,143,144)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H4,102,103,108)/t50-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1

Standard InChI Key:  AWRDSSURMAQTIO-GAKNAZBISA-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: 2111.34

Molecular Weight (Monoisotopic): 2109.1184

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