ID: ALA4791347

Max Phase: Preclinical

Molecular Formula: C28H29N3O6S

Molecular Weight: 535.62

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1C[C@]23C=C(Sc4ncccn4)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3

Standard InChI:  InChI=1S/C28H29N3O6S/c1-15-13-28-9-6-16(15)12-20(28)27(2,24(35)19(14-28)38-26-29-10-3-11-30-26)8-7-21(33)31-22-18(32)5-4-17(23(22)34)25(36)37/h3-5,10-11,14,16,20,32,34H,1,6-9,12-13H2,2H3,(H,31,33)(H,36,37)/t16-,20+,27+,28-/m1/s1

Standard InChI Key:  VMUQDCFNURPTCI-RSSVAIOBSA-N

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

Properties

Molecular Weight: 535.62

Molecular Weight (Monoisotopic): 535.1777

AlogP: 4.93

#Rotatable Bonds: 7

Polar Surface Area: 149.71

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.04

CX Basic pKa: 2.19

CX LogP: 4.47

CX LogD: 1.38

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: 1.22

References

1. Li Y,Weng X,Deng Y,Pan J,Zhu S,Wen Z,Yuan Y,Li S,Shen B,Duan Y,Huang Y.  (2021)  Semisynthesis and Biological Evaluation of Platencin Thioether Derivatives: Dual FabF and FabH Inhibitors against MRSA.,  12  (3.0): [PMID:33738071] [10.1021/acsmedchemlett.0c00653]

Source

Source(1):

• Scientific Literature