ID: ALA4750105

Max Phase: Preclinical

Molecular Formula: C93H150BrN31O20

Molecular Weight: 2102.32

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](C)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/C93H150BrN31O20/c1-7-8-24-62(84(139)123-93(5,6)89(145)122-68(88(143)144)46-55-31-33-56(94)34-32-55)116-85(140)70-29-19-42-124(70)73(128)49-109-76(131)59(25-13-15-38-96)113-82(137)67(47-57-48-105-51-110-57)120-83(138)69(50-126)121-80(135)65(44-52(2)3)119-78(133)61(27-17-40-107-91(101)102)115-86(141)71-30-20-43-125(71)87(142)64(28-18-41-108-92(103)104)117-79(134)63(35-36-72(98)127)112-74(129)53(4)111-77(132)60(26-16-39-106-90(99)100)114-81(136)66(45-54-21-10-9-11-22-54)118-75(130)58(97)23-12-14-37-95/h9-11,21-22,31-34,48,51-53,58-71,126H,7-8,12-20,23-30,35-47,49-50,95-97H2,1-6H3,(H2,98,127)(H,105,110)(H,109,131)(H,111,132)(H,112,129)(H,113,137)(H,114,136)(H,115,141)(H,116,140)(H,117,134)(H,118,130)(H,119,133)(H,120,138)(H,121,135)(H,122,145)(H,123,139)(H,143,144)(H4,99,100,106)(H4,101,102,107)(H4,103,104,108)/t53-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1

Standard InChI Key:  QIPITYDFCNZYPW-HESOAQJPSA-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: 2102.32

Molecular Weight (Monoisotopic): 2100.0857

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