ID: ALA3410452

Max Phase: Preclinical

Molecular Formula: C32H28N6O2

Molecular Weight: 528.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cccc(C2=NCCN2)c1)c1ccc(-c2ccc(C(=O)Nc3cccc(C4=NCCN4)c3)cc2)cc1

Standard InChI:  InChI=1S/C32H28N6O2/c39-31(37-27-5-1-3-25(19-27)29-33-15-16-34-29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)32(40)38-28-6-2-4-26(20-28)30-35-17-18-36-30/h1-14,19-20H,15-18H2,(H,33,34)(H,35,36)(H,37,39)(H,38,40)

Standard InChI Key:  HOYOJUMMRGKESB-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: 528.62

Molecular Weight (Monoisotopic): 528.2274

AlogP: 4.56

#Rotatable Bonds: 7

Polar Surface Area: 106.98

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.56

CX LogP: 4.30

CX LogD: 0.79

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -0.67

References

1. Zhu W, Wang Y, Li K, Gao J, Huang CH, Chen CC, Ko TP, Zhang Y, Guo RT, Oldfield E..  (2015)  Antibacterial drug leads: DNA and enzyme multitargeting.,  58  (3): [PMID:25574764] [10.1021/jm501449u]

2. Liu YL, Cao R, Wang Y, Oldfield E..  (2015)  Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries.,  6  (3): [PMID:25815158] [10.1021/ml500528x]

Source

Source(1):

• Scientific Literature