ID: ALA4859925

Max Phase: Preclinical

Molecular Formula: C37H47F2N6O3+

Molecular Weight: 661.82

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(OCCCCCCC[N+]2(C)CCN(C)CC2)cc(-n2cc(C(=O)Nc3cc(F)cc(F)c3)c(=O)c3ccc(N(C)C)nc32)c1

Standard InChI:  InChI=1S/C37H46F2N6O3/c1-26-19-30(24-31(20-26)48-18-10-8-6-7-9-15-45(5)16-13-43(4)14-17-45)44-25-33(37(47)40-29-22-27(38)21-28(39)23-29)35(46)32-11-12-34(42(2)3)41-36(32)44/h11-12,19-25H,6-10,13-18H2,1-5H3/p+1

Standard InChI Key:  IYZJQJFABCDLLG-UHFFFAOYSA-O

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: 661.82

Molecular Weight (Monoisotopic): 661.3672

AlogP: 6.01

#Rotatable Bonds: 13

Polar Surface Area: 79.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.56

CX Basic pKa: 4.37

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.14

Np Likeness Score: -1.15

References

1. Lu ZN, Shan Q, Hu SJ, Zhao Y, Zhang GN, Zhu M, Yu DK, Wang JX, He HW..  (2021)  Discovery of 1,8-naphthalidine derivatives as potent anti-hepatic fibrosis agents via repressing PI3K/AKT/Smad and JAK2/STAT3 pathways.,  49  [PMID:34610571] [10.1016/j.bmc.2021.116438]

Source

Source(1):

• Scientific Literature