ID: ALA4439951

Max Phase: Preclinical

Molecular Formula: C76H126BrN27O17

Molecular Weight: 1769.92

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)N(C)C(=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/C76H126BrN27O17/c1-7-8-17-48(65(113)101-76(4,5)72(121)100-53(71(119)120)36-43-23-25-44(77)26-24-43)95-66(114)55-21-14-33-103(55)59(107)39-91-61(109)47(18-9-10-29-78)94-63(111)52(37-45-38-87-41-92-45)98-64(112)54(40-105)99-68(116)57(35-42(2)3)102(6)69(117)50(19-12-31-89-74(83)84)97-67(115)56-22-15-34-104(56)70(118)51(20-13-32-90-75(85)86)96-62(110)49(27-28-58(80)106)93-60(108)46(79)16-11-30-88-73(81)82/h23-26,38,41-42,46-57,105H,7-22,27-37,39-40,78-79H2,1-6H3,(H2,80,106)(H,87,92)(H,91,109)(H,93,108)(H,94,111)(H,95,114)(H,96,110)(H,97,115)(H,98,112)(H,99,116)(H,100,121)(H,101,113)(H,119,120)(H4,81,82,88)(H4,83,84,89)(H4,85,86,90)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1

Standard InChI Key:  CVXGHYMKNLSQQP-PQZQEJJQSA-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: 1769.92

Molecular Weight (Monoisotopic): 1767.9008

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