ID: ALA5276650

Max Phase: Preclinical

Molecular Formula: C17H27N9O4

Molecular Weight: 421.46

Representations

Canonical SMILES:  CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(N)=O)C(=N)N

Standard InChI:  InChI=1S/C17H27N9O4/c1-25(16(21)22)6-4-9(18)8-12(27)23-10-2-3-13(30-14(10)15(20)28)26-7-5-11(19)24-17(26)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H2,20,28)(H3,21,22)(H,23,27)(H2,19,24,29)/t9-,10-,13+,14-/m0/s1

Standard InChI Key:  ABWQJHQBCNRNIY-ZNIXKSQXSA-N

Molecule Features

Natural Product: Yes

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: 421.46

Molecular Weight (Monoisotopic): 421.2186

AlogP: -2.82

#Rotatable Bonds: 8

Polar Surface Area: 221.46

Molecular Species: BASE

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.18

CX Basic pKa: 12.17

CX LogP: -4.08

CX LogD: -7.19

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.14

Np Likeness Score: 0.87

References

1. Kumar G, Kiran Tudu A..  (2023)  Tackling multidrug-resistant Staphylococcus aureus by natural products and their analogues acting as NorA efflux pump inhibitors.,  80  [PMID:36731248] [10.1016/j.bmc.2023.117187]

Source

Source(1):

• Scientific Literature