3-methylchuangxinmycin

ID: ALA5288489

Chembl Id: CHEMBL5288489

Max Phase: Preclinical

Molecular Formula: C13H13NO2S

Molecular Weight: 247.32

Names and Identifiers

Canonical SMILES:  CC1(C)c2c[nH]c3cccc(c23)S[C@H]1C(=O)O

Standard InChI:  InChI=1S/C13H13NO2S/c1-13(2)7-6-14-8-4-3-5-9(10(7)8)17-11(13)12(15)16/h3-6,11,14H,1-2H3,(H,15,16)/t11-/m0/s1

Standard InChI Key:  PAGACRNFPGTTHG-NSHDSACASA-N

Alternative Forms

1. Parent:

   

   ALA5288489

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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: 247.32

Molecular Weight (Monoisotopic): 247.0667

AlogP: 3.00

#Rotatable Bonds: 1

Polar Surface Area: 53.09

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.27

CX Basic pKa:

CX LogP: 2.86

CX LogD: -0.12

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: 0.31

References

1. Hu X, Shi Y, Jiang B, Fu J, Li X, Li S, Sun G, Ren W, Hu X, You X, Liu Z, Han X, Zhang T, Hong B, Wu L..  (2023)  Iterative Methylation Leads to 3-Methylchuangxinmycin Production in Actinoplanes tsinanensis CPCC 200056.,  86  (1.0): [PMID:36649560] [10.1021/acs.jnatprod.2c00360]

Source

Source(1):

• Scientific Literature