ID: ALA4103340

Max Phase: Preclinical

Molecular Formula: C20H27BN6O3S

Molecular Weight: 442.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Bc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCN(c4cc(C)ncn4)CC3)CC2)cc1

Standard InChI:  InChI=1S/C20H27BN6O3S/c1-16-14-19(23-15-22-16)24-6-8-25(9-7-24)20(28)26-10-12-27(13-11-26)31(29,30)18-4-2-17(21)3-5-18/h2-5,14-15H,6-13,21H2,1H3

Standard InChI Key:  ULXQNWJXNXISPH-UHFFFAOYSA-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: 442.35

Molecular Weight (Monoisotopic): 442.1958

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Warner DJ, Chen H, Cantin LD, Kenna JG, Stahl S, Walker CL, Noeske T..  (2012)  Mitigating the inhibition of human bile salt export pump by drugs: opportunities provided by physicochemical property modulation, in silico modeling, and structural modification.,  40  (12): [PMID:22961681] [10.1124/dmd.112.047068]

Source

Source(1):

• Scientific Literature