ID: ALA5198464

Max Phase: Preclinical

Molecular Formula: C20H27N5O5

Molecular Weight: 417.47

Representations

Canonical SMILES:  CC1(C)CCn2c(=O)n(Cc3cn(C[C@H](O)[C@H](O)[C@H](O)CO)nn3)c3cccc1c32

Standard InChI:  InChI=1S/C20H27N5O5/c1-20(2)6-7-24-17-13(20)4-3-5-14(17)25(19(24)30)9-12-8-23(22-21-12)10-15(27)18(29)16(28)11-26/h3-5,8,15-16,18,26-29H,6-7,9-11H2,1-2H3/t15-,16+,18-/m0/s1

Standard InChI Key:  FSPRREXGIDONFP-JZXOWHBKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 417.47

Molecular Weight (Monoisotopic): 417.2012

AlogP: -0.80

#Rotatable Bonds: 7

Polar Surface Area: 138.56

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.82

CX Basic pKa: 0.04

CX LogP: -0.42

CX LogD: -0.42

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -0.28

References

1. Shingare RD, MacMillan JB, Reddy DS..  (2022)  Antibiotic natural product hunanamycin A: Lead identification towards anti-Salmonella agents.,  236  [PMID:35421661] [10.1016/j.ejmech.2022.114245]

Source

Source(1):

• Scientific Literature