ID: ALA2408614

Max Phase: Preclinical

Molecular Formula: C25H21N7O2S2

Molecular Weight: 515.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2c(-c3cncs3)c(-c3cccc4nnsc34)oc12

Standard InChI:  InChI=1S/C25H21N7O2S2/c26-25-23-20(17(9-28-25)13-8-29-32(11-13)14-4-6-15(33)7-5-14)21(19-10-27-12-35-19)22(34-23)16-2-1-3-18-24(16)36-31-30-18/h1-3,8-12,14-15,33H,4-7H2,(H2,26,28)/t14-,15-

Standard InChI Key:  QWDMOLLUOYFWOV-SHTZXODSSA-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: 515.62

Molecular Weight (Monoisotopic): 515.1198

AlogP: 5.54

#Rotatable Bonds: 4

Polar Surface Area: 128.77

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.99

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -0.54

References

1. Hornberger KR, Chen X, Crew AP, Kleinberg A, Ma L, Mulvihill MJ, Wang J, Wilde VL, Albertella M, Bittner M, Cooke A, Kadhim S, Kahler J, Maresca P, May E, Meyn P, Romashko D, Tokar B, Turton R..  (2013)  Discovery of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1: optimization of kinase selectivity and pharmacokinetics.,  23  (16): [PMID:23856049] [10.1016/j.bmcl.2013.06.054]

Source

Source(1):

• Scientific Literature