ID: ALA1761524

Max Phase: Preclinical

Molecular Formula: C42H52Cl2N2O7

Molecular Weight: 767.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)[C@H]1C[C@@H]1COc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1

Standard InChI:  InChI=1S/C42H52Cl2N2O7/c1-4-50-42(48)36-23-31(36)26-53-34-21-28(6-5-15-49-3)20-29(22-34)25-46(32-9-10-32)41(47)37-24-45-14-13-35(37)30-7-11-33(12-8-30)51-16-17-52-40-38(43)18-27(2)19-39(40)44/h7-8,11-12,18-22,31-32,35-37,45H,4-6,9-10,13-17,23-26H2,1-3H3/t31-,35-,36+,37+/m1/s1

Standard InChI Key:  QDNROJXIPJKYJU-CEBSZYIUSA-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

Properties

Molecular Weight: 767.79

Molecular Weight (Monoisotopic): 766.3152

AlogP: 7.80

#Rotatable Bonds: 19

Polar Surface Area: 95.56

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.33

CX LogP: 7.45

CX LogD: 5.54

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.10

Np Likeness Score: -0.59

References

1. Aspiotis R, Chen A, Cauchon E, Dubé D, Falgueyret JP, Gagné S, Gallant M, Grimm EL, Houle R, Juteau H, Lacombe P, Laliberté S, Lévesque JF, MacDonald D, McKay D, Percival MD, Roy P, Soisson SM, Wu T..  (2011)  The discovery and synthesis of potent zwitterionic inhibitors of renin.,  21  (8): [PMID:21429746] [10.1016/j.bmcl.2011.02.067]

Source

Source(1):

• Scientific Literature