ID: ALA4576855

Max Phase: Preclinical

Molecular Formula: C31H34N4O3

Molecular Weight: 510.64

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(-c2c(C(=O)N(CCC(N)=O)Cc3ccc(OC(C)C)cc3)cnn2Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C31H34N4O3/c1-22(2)38-27-15-11-25(12-16-27)20-34(18-17-29(32)36)31(37)28-19-33-35(21-24-7-5-4-6-8-24)30(28)26-13-9-23(3)10-14-26/h4-16,19,22H,17-18,20-21H2,1-3H3,(H2,32,36)

Standard InChI Key:  SCOFDRPTZSMXDV-UHFFFAOYSA-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: 510.64

Molecular Weight (Monoisotopic): 510.2631

AlogP: 5.21

#Rotatable Bonds: 11

Polar Surface Area: 90.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.17

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -1.53

References

1. Concha N, Huang J, Bai X, Benowitz A, Brady P, Grady LC, Kryn LH, Holmes D, Ingraham K, Jin Q, Pothier Kaushansky L, McCloskey L, Messer JA, O'Keefe H, Patel A, Satz AL, Sinnamon RH, Schneck J, Skinner SR, Summerfield J, Taylor A, Taylor JD, Evindar G, Stavenger RA..  (2016)  Discovery and Characterization of a Class of Pyrazole Inhibitors of Bacterial Undecaprenyl Pyrophosphate Synthase.,  59  (15): [PMID:27379833] [10.1021/acs.jmedchem.6b00746]

Source

Source(1):

• Scientific Literature