ID: ALA4847813

Max Phase: Preclinical

Molecular Formula: C31H39N5O5

Molecular Weight: 561.68

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1

Standard InChI:  InChI=1S/C31H39N5O5/c1-20-9-11-23(12-10-20)34-29(39)26(17-22-18-32-25-8-6-5-7-24(22)25)35-28(38)21-13-15-36(16-14-21)27(37)19-33-30(40)41-31(2,3)4/h5-12,18,21,26,32H,13-17,19H2,1-4H3,(H,33,40)(H,34,39)(H,35,38)/t26-/m0/s1

Standard InChI Key:  UMWMGHMFFNFXNI-SANMLTNESA-N

Molecule Features

Natural Product: Yes

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: 561.68

Molecular Weight (Monoisotopic): 561.2951

AlogP: 3.91

#Rotatable Bonds: 8

Polar Surface Area: 132.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.50

CX Basic pKa:

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: -1.24

References

1. Lv N, Kong Q, Zhang H, Li J..  (2021)  Discovery of novel Staphylococcus aureus penicillin binding protein 2a inhibitors by multistep virtual screening and biological evaluation.,  41  [PMID:33811991] [10.1016/j.bmcl.2021.128001]

2. Dechering K; Duffey M.  (2022)  Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out,  [10.6019/CHEMBL4888484]

Source

Source(2):

• Scientific Literature
• MMV Malaria HGL