ID: ALA5200527

Max Phase: Preclinical

Molecular Formula: C29H30F2N4O2S

Molecular Weight: 536.65

Representations

Canonical SMILES:  CCc1nc2c(C)cc(-c3ccc(CN4CCSCC4)cc3)cn2c1NC(=O)OCc1ccc(F)c(F)c1

Standard InChI:  InChI=1S/C29H30F2N4O2S/c1-3-26-28(33-29(36)37-18-21-6-9-24(30)25(31)15-21)35-17-23(14-19(2)27(35)32-26)22-7-4-20(5-8-22)16-34-10-12-38-13-11-34/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,33,36)

Standard InChI Key:  PTMRCLGFZPFXEV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 536.65

Molecular Weight (Monoisotopic): 536.2058

AlogP: 6.45

#Rotatable Bonds: 7

Polar Surface Area: 58.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.33

CX LogP: 6.01

CX LogD: 5.03

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.60

References

1. Lei H, Wang X, Zhao G, Li T, Cui Y, Wu H, Yang J, Jiang N, Zhai X..  (2022)  Design, synthesis and promising anti-tumor efficacy of novel imidazo[1,2-a]pyridine derivatives as potent autotaxin allosteric inhibitors.,  236  [PMID:35436669] [10.1016/j.ejmech.2022.114307]

Source

Source(1):

• Scientific Literature