(2S,4S,5S,7S)-5-Amino-N-(2,2-dimethyl-3-(4-(morpholinomethyl)-1H-1,2,3-triazol-1-yl)propyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonanamide hydrochloride

ID: ALA3633310

Chembl Id: CHEMBL3633310

PubChem CID: 122195183

Max Phase: Preclinical

Molecular Formula: C37H65ClN6O6

Molecular Weight: 688.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(CN3CCOCC3)nn2)C(C)C)C(C)C)ccc1OC.Cl

Standard InChI:  InChI=1S/C37H64N6O6.ClH/c1-26(2)29(18-28-10-11-34(47-8)35(19-28)49-15-9-14-46-7)20-32(38)33(44)21-31(27(3)4)36(45)39-24-37(5,6)25-43-23-30(40-41-43)22-42-12-16-48-17-13-42;/h10-11,19,23,26-27,29,31-33,44H,9,12-18,20-22,24-25,38H2,1-8H3,(H,39,45);1H/t29-,31-,32-,33-;/m0./s1

Standard InChI Key:  IGQGNVRYUAETJF-CRNPUGFUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 688.95

Molecular Weight (Monoisotopic): 688.4887

AlogP: 3.93

#Rotatable Bonds: 22

Polar Surface Area: 146.22

Molecular Species: BASE

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.57

CX LogP: 3.80

CX LogD: 1.68

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.16

Np Likeness Score: -0.51

References

1. Sun X, Wen X, Chen YY, Shi C, Gao C, Wu Y, Wang LJ, Yang XH, Sun H..  (2015)  Discovery of highly potent renin inhibitors potentially interacting with the S3' subsite of renin.,  103  [PMID:26363506] [10.1016/j.ejmech.2015.08.060]

Source

Source(1):

• Scientific Literature