ID: ALA4463054

Max Phase: Preclinical

Molecular Formula: C20H18F2N4O4

Molecular Weight: 416.38

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1CN(C(=O)C(=O)Nc2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(F)c(F)c1

Standard InChI:  InChI=1S/C20H18F2N4O4/c1-11-10-25(6-7-26(11)13-3-4-14(21)15(22)9-13)19(28)18(27)23-12-2-5-16-17(8-12)30-20(29)24-16/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,27)(H,24,29)/t11-/m1/s1

Standard InChI Key:  RUDGVQKWPVNCMP-LLVKDONJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 416.38

Molecular Weight (Monoisotopic): 416.1296

AlogP: 2.08

#Rotatable Bonds: 2

Polar Surface Area: 98.65

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.51

CX Basic pKa: 1.07

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -1.95

References

1. Anan K, Masui M, Tazawa A, Tomida M, Haga Y, Kume M, Yamamoto S, Shinohara S, Tsuji H, Shimada S, Yagi S, Hasebe N, Kai H..  (2019)  Discovery of NR2B-selective antagonists via scaffold hopping and pharmacokinetic profile optimization.,  29  (9): [PMID:30833109] [10.1016/j.bmcl.2019.02.017]

Source

Source(1):

• Scientific Literature