ID: ALA5220673

Max Phase: Preclinical

Molecular Formula: C31H37N5O2

Molecular Weight: 511.67

Representations

Canonical SMILES:  CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCc3ccc(/N=N\c4ccccc4)cc3C1N2C

Standard InChI:  InChI=1S/C31H37N5O2/c1-3-4-5-6-10-18-32-31(37)38-27-15-16-29-24(20-27)22-36-19-17-23-13-14-26(21-28(23)30(36)35(29)2)34-33-25-11-8-7-9-12-25/h7-9,11-16,20-21,30H,3-6,10,17-19,22H2,1-2H3,(H,32,37)/b34-33-

Standard InChI Key:  YYFAPCBCSCQDFB-YHZPTAEISA-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: 511.67

Molecular Weight (Monoisotopic): 511.2947

AlogP: 7.67

#Rotatable Bonds: 9

Polar Surface Area: 69.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.33

CX LogP: 8.50

CX LogD: 8.50

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -0.35

References

1. Zhang H, Wang Y, Wang Y, Li X, Wang S, Wang Z..  (2022)  Recent advance on carbamate-based cholinesterase inhibitors as potential multifunctional agents against Alzheimer's disease.,  240  [PMID:35858523] [10.1016/j.ejmech.2022.114606]

Source

Source(1):

• Scientific Literature