ID: ALA5175174

Max Phase: Preclinical

Molecular Formula: C19H23N3O5

Molecular Weight: 373.41

Representations

Canonical SMILES:  COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(C)=O)N1[C@@H](C2)CN(C)C[C@@H]1C#N

Standard InChI:  InChI=1S/C19H23N3O5/c1-10-17(24)14-5-12-7-21(3)8-13(6-20)22(12)15(9-27-11(2)23)16(14)18(25)19(10)26-4/h12-13,15H,5,7-9H2,1-4H3/t12-,13-,15-/m0/s1

Standard InChI Key:  XEXVKNLECNTHDJ-YDHLFZDLSA-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: 373.41

Molecular Weight (Monoisotopic): 373.1638

AlogP: 0.20

#Rotatable Bonds: 3

Polar Surface Area: 99.94

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.16

CX LogP: 0.22

CX LogD: 0.22

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: 1.52

References

1. Fang Y, Li H, Ji B, Cheng K, Wu B, Li Z, Zheng C, Hua H, Li D..  (2021)  Renieramycin-type alkaloids from marine-derived organisms: Synthetic chemistry, biological activity and structural modification.,  210  [PMID:33333398] [10.1016/j.ejmech.2020.113092]

Source

Source(1):

• Scientific Literature