ID: ALA2417981

Max Phase: Preclinical

Molecular Formula: C33H54N4O11S3

Molecular Weight: 779.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC[C@@H]1C[C@@H](C(=O)NC([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)SCCOCCSCC(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)N(C)C1

Standard InChI:  InChI=1S/C33H54N4O11S3/c1-5-6-20-15-24(36(3)16-20)32(44)35-26(31-29(42)28(41)30(43)33(48-31)49-4)19(2)51-14-12-47-11-13-50-18-25(39)34-23(17-38)27(40)21-7-9-22(10-8-21)37(45)46/h7-10,19-20,23-24,26-31,33,38,40-43H,5-6,11-18H2,1-4H3,(H,34,39)(H,35,44)/t19-,20-,23-,24+,26?,27-,28+,29-,30-,31-,33-/m1/s1

Standard InChI Key:  RUZLHYIFKXZKEC-LZXSUSGUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 779.01

Molecular Weight (Monoisotopic): 778.2951

AlogP: 0.75

#Rotatable Bonds: 21

Polar Surface Area: 224.19

Molecular Species: NEUTRAL

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.13

CX Basic pKa: 7.80

CX LogP: 0.61

CX LogD: 0.07

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.05

Np Likeness Score: -0.14

References

1. Berkov-Zrihen Y, Green KD, Labby KJ, Feldman M, Garneau-Tsodikova S, Fridman M..  (2013)  Synthesis and evaluation of hetero- and homodimers of ribosome-targeting antibiotics: antimicrobial activity, in vitro inhibition of translation, and drug resistance.,  56  (13): [PMID:23786357] [10.1021/jm400707f]

Source

Source(1):

• Scientific Literature