ID: ALA5275012

Chembl Id: CHEMBL5275012

Max Phase: Preclinical

Molecular Formula: C36H46N6O6S

Molecular Weight: 690.87

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)NCc2cccc(OC)c2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O

Standard InChI:  InChI=1S/C36H46N6O6S/c1-7-34(4)16-25(35(5)20(2)11-13-36(21(3)29(34)45)14-12-24(43)28(35)36)48-26(44)18-49-31-27-30(40-32(37)41-31)42(19-39-27)33(46)38-17-22-9-8-10-23(15-22)47-6/h7-10,15,19-21,25,28-29,45H,1,11-14,16-18H2,2-6H3,(H,38,46)(H2,37,40,41)/t20-,21+,25-,28?,29+,34-,35+,36+/m1/s1

Standard InChI Key:  OHFWXQQBJJJAAS-UNSZOMNXSA-N

Alternative Forms

1. Parent:

   

   ALA5275012

   ---

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: 690.87

Molecular Weight (Monoisotopic): 690.3200

AlogP: 5.17

#Rotatable Bonds: 8

Polar Surface Area: 171.55

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 1.54

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.12

Np Likeness Score: 0.54

References

1. Yong C, Yu J, Wu C, Zhang X, Li Y, Xie C, He X, Liu D, Wang Z, Lai P, Zhang Y..  (2023)  Design, Synthesis, and Biological Activity of Thioguanine-Modified Pleuromutilin Derivatives.,  14  (6): [PMID:37312858] [10.1021/acsmedchemlett.3c00004]

Source

Source(1):

• Scientific Literature