ID: ALA4559795

Max Phase: Preclinical

Molecular Formula: C75H124BrN27O17

Molecular Weight: 1755.89

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)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](N)CCCNC(=N)N)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O

Standard InChI:  InChI=1S/C75H124BrN27O17/c1-6-7-16-48(66(114)101-75(4,5)71(120)100-53(70(118)119)35-42-22-24-43(76)25-23-42)95-67(115)55-20-13-32-102(55)58(106)38-90-60(108)46(17-8-9-28-77)93-64(112)52(36-44-37-86-40-91-44)98-65(113)54(39-104)99-63(111)51(34-41(2)3)97-61(109)47(18-11-30-88-73(82)83)94-68(116)56-21-14-33-103(56)69(117)50(19-12-31-89-74(84)85)96-62(110)49(26-27-57(79)105)92-59(107)45(78)15-10-29-87-72(80)81/h22-25,37,40-41,45-56,104H,6-21,26-36,38-39,77-78H2,1-5H3,(H2,79,105)(H,86,91)(H,90,108)(H,92,107)(H,93,112)(H,94,116)(H,95,115)(H,96,110)(H,97,109)(H,98,113)(H,99,111)(H,100,120)(H,101,114)(H,118,119)(H4,80,81,87)(H4,82,83,88)(H4,84,85,89)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1

Standard InChI Key:  PRXYKDJXBHAHRT-DMJQPPRDSA-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: 1755.89

Molecular Weight (Monoisotopic): 1753.8852

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, Wang W, McKinnie SMK, Iturrioz X, Llorens-Cortes C, Oudit GY, Vederas JC..  (2019)  Plasma kallikrein cleaves and inactivates apelin-17: Palmitoyl- and PEG-extended apelin-17 analogs as metabolically stable blood pressure-lowering agents.,  166  [PMID:30690406] [10.1016/j.ejmech.2019.01.040]

Source

Source(1):

• Scientific Literature