ID: ALA3400435

Max Phase: Preclinical

Molecular Formula: C31H41N3O4

Molecular Weight: 519.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCc2ccc3ccccc3c2)C(C)C)ccc1OC

Standard InChI:  InChI=1S/C31H41N3O4/c1-22(2)34(31(35)26-12-13-29(37-4)30(17-26)38-15-7-14-36-3)21-27-19-32-20-28(27)33-18-23-10-11-24-8-5-6-9-25(24)16-23/h5-6,8-13,16-17,22,27-28,32-33H,7,14-15,18-21H2,1-4H3/t27-,28+/m0/s1

Standard InChI Key:  XZJFCCNTHXFRPO-WUFINQPMSA-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: 519.69

Molecular Weight (Monoisotopic): 519.3097

AlogP: 4.49

#Rotatable Bonds: 13

Polar Surface Area: 72.06

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.25

CX LogP: 3.67

CX LogD: 0.94

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.32

Np Likeness Score: -0.73

References

1. Lorthiois E, Cumin F, Ehrhardt C, Kosaka T, Sellner H, Ostermann N, Francotte E, Wagner T, Maibaum J..  (2015)  trans-(3S,4S)-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part I: prime site exploration using an amino linker.,  25  (8): [PMID:25782742] [10.1016/j.bmcl.2015.02.039]

2. Lorthiois E, Cumin F, Ehrhardt C, Kosaka T, Sellner H, Ostermann N, Francotte E, Wagner T, Maibaum J..  (2015)  trans-(3S,4S)-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part I: prime site exploration using an amino linker.,  25  (8): [PMID:25782742] [10.1016/j.bmcl.2015.02.039]

Source

Source(1):

• Scientific Literature