ID: ALA5088048

Max Phase: Preclinical

Molecular Formula: C21H31N5O2

Molecular Weight: 385.51

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C21H31N5O2/c1-3-16-14-25(13-10-22-16)20(27)15(2)24-11-8-17(9-12-24)26-19-7-5-4-6-18(19)23-21(26)28/h4-7,15-17,22H,3,8-14H2,1-2H3,(H,23,28)/t15-,16-/m0/s1

Standard InChI Key:  HHOJOWSNAJQLGJ-HOTGVXAUSA-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: 385.51

Molecular Weight (Monoisotopic): 385.2478

AlogP: 1.57

#Rotatable Bonds: 4

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: 8.06

CX LogP: 1.31

CX LogD: 0.49

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.84

Np Likeness Score: -1.16

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