ID: ALA4556537

Max Phase: Preclinical

Molecular Formula: C109H151Cl2N13O37

Molecular Weight: 2306.37

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCNC(=O)[C@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@H]4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]21C

Standard InChI:  InChI=1S/C109H151Cl2N13O37/c1-20-72-109(14)92(160-105(145)161-109)50(8)124(18)43-46(4)40-107(12,146)91(158-102-84(132)64(123(16)17)31-47(5)148-102)48(6)87(49(7)101(143)154-72)155-75-42-108(13,147-19)93(52(10)150-75)159-104(144)116-29-21-28-115-96(138)79-59-37-57(126)38-66(128)76(59)58-32-53(22-25-65(58)127)77-97(139)122-81(100(142)120-79)83(131)55-24-27-68(61(111)34-55)152-70-36-56-35-69(88(70)157-103-89(86(134)85(133)71(44-125)153-103)156-74-41-106(11,113)90(135)51(9)149-74)151-67-26-23-54(33-60(67)110)82(130)80(121-94(136)62(114-15)30-45(2)3)99(141)117-63(39-73(112)129)95(137)118-78(56)98(140)119-77/h22-27,32-38,45-52,62-64,71-72,74-75,77-87,89-93,102-103,114,125-128,130-135,146H,20-21,28-31,39-44,113H2,1-19H3,(H2,112,129)(H,115,138)(H,116,144)(H,117,141)(H,118,137)(H,119,140)(H,120,142)(H,121,136)(H,122,139)/t46-,47-,48+,49-,50-,51+,52+,62-,63+,64+,71-,72-,74+,75+,77-,78-,79+,80-,81+,82-,83-,84-,85-,86+,87+,89-,90-,91-,92-,93+,102+,103+,106+,107-,108-,109+/m1/s1

Standard InChI Key:  VISFRMSBWPOVGH-YOBPLRJTSA-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: 2306.37

Molecular Weight (Monoisotopic): 2303.9711

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Tevyashova AN, Bychkova EN, Korolev AM, Isakova EB, Mirchink EP, Osterman IA, Erdei R, Szücs Z, Batta G..  (2019)  Synthesis and evaluation of biological activity for dual-acting antibiotics on the basis of azithromycin and glycopeptides.,  29  (2): [PMID:30473176] [10.1016/j.bmcl.2018.11.038]

Source

Source(1):

• Scientific Literature