NA

ID: ALA4514487

PubChem CID: 155539361

Max Phase: Preclinical

Molecular Formula: C37H35NO8S

Molecular Weight: 653.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@]12C[C@@]34C=C(Sc5cccc(-c6ccc(C=O)cc6)c5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2

Standard InChI:  InChI=1S/C37H35NO8S/c1-35(13-12-29(41)38-30-26(40)11-10-25(31(30)42)34(44)45)32-27-15-23-16-37(32,19-36(23,2)46-27)17-28(33(35)43)47-24-5-3-4-22(14-24)21-8-6-20(18-39)7-9-21/h3-11,14,17-18,23,27,32,40,42H,12-13,15-16,19H2,1-2H3,(H,38,41)(H,44,45)/t23-,27+,32+,35+,36+,37-/m1/s1

Standard InChI Key:  PNLDACVPVKOFDL-BRLAMNFDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514487

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 653.75

Molecular Weight (Monoisotopic): 653.2083

AlogP: 6.83

#Rotatable Bonds: 9

Polar Surface Area: 150.23

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.96

CX Basic pKa: ┄

CX LogP: 6.36

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: 1.32

References

1. Deng Y, Weng X, Li Y, Su M, Wen Z, Ji X, Ren N, Shen B, Duan Y, Huang Y..  (2019)  Late-Stage Functionalization of Platensimycin Leading to Multiple Analogues with Improved Antibacterial Activity in Vitro and in Vivo.,  62  (14): [PMID:31265289] [10.1021/acs.jmedchem.9b00616]

Source

Source(1):

• Scientific Literature