Retapamulin

ID: ALA4755088

Chembl Id: CHEMBL4755088

Cas Number: 224452-66-8

PubChem CID: 23725003

Max Phase: Preclinical

Molecular Formula: C30H47NO4S

Molecular Weight: 517.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O

Standard InChI:  InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29-,30+/m1/s1

Standard InChI Key:  STZYTFJPGGDRJD-QPCPVAGTSA-N

Alternative Forms

1. Parent:

   

   ALA4755088

   Altabax (TN)

Molecule Features

Natural Product: Yes

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: 517.78

Molecular Weight (Monoisotopic): 517.3226

AlogP: 5.25

#Rotatable Bonds: 5

Polar Surface Area: 66.84

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.69

CX LogP: 4.37

CX LogD: 2.11

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: 1.63

References

1. Fan Y,Liu Y,Wang H,Shi T,Cheng F,Hao B,Yi Y,Shang R.  (2020)  Novel pleuromutilin derivatives with substituted 6-methylpyrimidine: Design, synthesis and antibacterial evaluation.,  207  [PMID:32827940] [10.1016/j.ejmech.2020.112735]

Source

Source(1):

• Scientific Literature