ID: ALA5174925

Max Phase: Preclinical

Molecular Formula: C17H18N2O4

Molecular Weight: 314.34

Representations

Canonical SMILES:  CNC(=O)c1ccc(N/C=C2\C(=O)[C@](C)(O)C(=O)C=C2C)cc1

Standard InChI:  InChI=1S/C17H18N2O4/c1-10-8-14(20)17(2,23)15(21)13(10)9-19-12-6-4-11(5-7-12)16(22)18-3/h4-9,19,23H,1-3H3,(H,18,22)/b13-9-/t17-/m1/s1

Standard InChI Key:  LHDYJEBJWSAKBV-HOFZKYPUSA-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: 314.34

Molecular Weight (Monoisotopic): 314.1267

AlogP: 1.19

#Rotatable Bonds: 3

Polar Surface Area: 95.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.52

CX Basic pKa:

CX LogP: 1.15

CX LogD: 1.15

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: 0.03

References

1. Zhang Z, He X, Zhang X, Li D, Wu G, Liu Z, Niu C, Yang L, Song W, Li Z, Wang Z..  (2022)  Production of Multiple Talaroenamines from Penicillium malacosphaerulum via One-Pot/Two-Stage Precursor-Directed Biosynthesis.,  85  (9.0): [PMID:35993848] [10.1021/acs.jnatprod.2c00394]

Source

Source(1):

• Scientific Literature