ID: ALA3809314

Max Phase: Preclinical

Molecular Formula: C26H32F3N3O4

Molecular Weight: 507.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(OCC(F)(F)F)c(OCCN[C@@H](C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1

Standard InChI:  InChI=1S/C26H32F3N3O4/c1-17-4-5-22(36-16-26(27,28)29)23(12-17)35-11-7-31-18(2)13-19-14-20-6-9-32(8-3-10-33)24(20)21(15-19)25(30)34/h4-6,9,12,14-15,18,31,33H,3,7-8,10-11,13,16H2,1-2H3,(H2,30,34)/t18-/m0/s1

Standard InChI Key:  KYFDMTNYQFXNHE-SFHVURJKSA-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: 507.55

Molecular Weight (Monoisotopic): 507.2345

AlogP: 3.97

#Rotatable Bonds: 13

Polar Surface Area: 98.74

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.55

CX LogP: 3.73

CX LogD: 1.62

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -0.93

References

1. Zhao F, Li J, Chen Y, Tian Y, Wu C, Xie Y, Zhou Y, Wang J, Xie X, Liu H..  (2016)  Design, Synthesis, and Biological Evaluation of Indoline and Indole Derivatives as Potent and Selective α1A-Adrenoceptor Antagonists.,  59  (8): [PMID:27031406] [10.1021/acs.jmedchem.5b02023]

Source

Source(1):

• Scientific Literature