ID: ALA5284054

Max Phase: Preclinical

Molecular Formula: C25H30N4O5

Molecular Weight: 466.54

Representations

Canonical SMILES:  CC(C)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C25H30N4O5/c1-14(2)22(25(33)34)29-24(32)21(12-16-13-27-20-6-4-3-5-18(16)20)28-23(31)19(26)11-15-7-9-17(30)10-8-15/h3-10,13-14,19,21-22,27,30H,11-12,26H2,1-2H3,(H,28,31)(H,29,32)(H,33,34)/t19-,21+,22-/m1/s1

Standard InChI Key:  JRMCISZDVLOTLR-BAGYTPMASA-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: 466.54

Molecular Weight (Monoisotopic): 466.2216

AlogP: 1.70

#Rotatable Bonds: 10

Polar Surface Area: 157.54

Molecular Species: ACID

HBA: 5

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.01

CX Basic pKa: 7.73

CX LogP: 0.08

CX LogD: -0.07

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: 0.24

References

1. Yi M, Lin S, Zhang B, Jin H, Ding L..  (2020)  Antiviral potential of natural products from marine microbes.,  207  [PMID:32937282] [10.1016/j.ejmech.2020.112790]

Source

Source(1):

• Scientific Literature