Talaroenamine F14

ID: ALA5192782

Chembl Id: CHEMBL5192782

PubChem CID: 168287366

Max Phase: Preclinical

Molecular Formula: C16H16N2O4

Molecular Weight: 300.31

Names and Identifiers

Canonical SMILES:  CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1cccc(C(N)=O)c1

Standard InChI:  InChI=1S/C16H16N2O4/c1-9-6-13(19)16(2,22)14(20)12(9)8-18-11-5-3-4-10(7-11)15(17)21/h3-8,18,22H,1-2H3,(H2,17,21)/b12-8-/t16-/m1/s1

Standard InChI Key:  WNDKZVZACQWRBZ-IYCSXQJISA-N

Alternative Forms

1. Parent:

   

   ALA5192782

   ---

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

Calculated Properties

Molecular Weight: 300.31

Molecular Weight (Monoisotopic): 300.1110

AlogP: 0.93

#Rotatable Bonds: 3

Polar Surface Area: 109.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.52

CX Basic pKa: ┄

CX LogP: 0.93

CX LogD: 0.93

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -0.04

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