ID: ALA2297454

Max Phase: Preclinical

Molecular Formula: C33H25N3O2

Molecular Weight: 495.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC(c1cn(-c2ccccc2)nc1-c1ccccc1)c1c(O)ccc2ccccc12)c1ccccc1

Standard InChI:  InChI=1S/C33H25N3O2/c37-29-21-20-23-12-10-11-19-27(23)30(29)32(34-33(38)25-15-6-2-7-16-25)28-22-36(26-17-8-3-9-18-26)35-31(28)24-13-4-1-5-14-24/h1-22,32,37H,(H,34,38)

Standard InChI Key:  MFAYLJUTQVQVFO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 495.58

Molecular Weight (Monoisotopic): 495.1947

AlogP: 6.92

#Rotatable Bonds: 6

Polar Surface Area: 67.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.92

CX Basic pKa: 1.29

CX LogP: 7.36

CX LogD: 7.35

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -0.88

References

1. Abou-Elmagd WSI, Hashem AI.  (2013)  Synthesis of 1-amidoalkyl-2-naphthols and oxazine derivatives with study of their antibacterial and antiviral activities,  22  (4): [10.1007/s00044-012-0205-9]

Source

Source(1):

• Scientific Literature