ID: ALA5080871

Max Phase: Preclinical

Molecular Formula: C20H29N5O2

Molecular Weight: 371.49

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CCN1

Standard InChI:  InChI=1S/C20H29N5O2/c1-14-13-24(12-9-21-14)19(26)15(2)23-10-7-16(8-11-23)25-18-6-4-3-5-17(18)22-20(25)27/h3-6,14-16,21H,7-13H2,1-2H3,(H,22,27)/t14-,15+/m1/s1

Standard InChI Key:  XGYALAQMWXBLEB-CABCVRRESA-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: 371.49

Molecular Weight (Monoisotopic): 371.2321

AlogP: 1.18

#Rotatable Bonds: 3

Polar Surface Area: 73.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.90

CX Basic pKa: 7.94

CX LogP: 0.79

CX LogD: 0.07

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.85

Np Likeness Score: -1.27

References

1. May-Dracka TL, Gao F, Hopkins BT, Hronowski X, Chen T, Chodaparambil JV, Metrick CM, Cullivan M, Enyedy I, Kaliszczak M, Kankel MW, Marx I, Michell-Robinson MA, Murugan P, Kumar PR, Rooney M, Schuman E, Sen A, Wang T, Ye T, Peterson EA..  (2022)  Discovery of Phospholipase D Inhibitors with Improved Drug-like Properties and Central Nervous System Penetrance.,  13  (4.0): [PMID:35450377] [10.1021/acsmedchemlett.1c00682]

Source

Source(1):

• Scientific Literature