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

ID: ALA3633308

Chembl Id: CHEMBL3633308

PubChem CID: 122195179

Max Phase: Preclinical

Molecular Formula: C39H71ClN6O5

Molecular Weight: 703.03

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(CN(C(C)C)C(C)C)nn2)C(C)C)C(C)C)ccc1OC.Cl

Standard InChI:  InChI=1S/C39H70N6O5.ClH/c1-26(2)31(18-30-14-15-36(49-12)37(19-30)50-17-13-16-48-11)20-34(40)35(46)21-33(27(3)4)38(47)41-24-39(9,10)25-44-22-32(42-43-44)23-45(28(5)6)29(7)8;/h14-15,19,22,26-29,31,33-35,46H,13,16-18,20-21,23-25,40H2,1-12H3,(H,41,47);1H/t31-,33-,34-,35-;/m0./s1

Standard InChI Key:  LTCKIIDVZKXULK-KKLWDDDWSA-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: 703.03

Molecular Weight (Monoisotopic): 702.5408

AlogP: 5.72

#Rotatable Bonds: 24

Polar Surface Area: 136.99

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 9.57

CX LogP: 5.57

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.12

Np Likeness Score: -0.34

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