ID: ALA4463445

Max Phase: Preclinical

Molecular Formula: C108H149Cl2N13O37

Molecular Weight: 2292.34

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)NCCNC(=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/C108H149Cl2N13O37/c1-20-71-108(14)91(159-104(144)160-108)49(8)123(18)42-45(4)39-106(12,145)90(157-101-83(131)63(122(16)17)30-46(5)147-101)47(6)86(48(7)100(142)153-71)154-74-41-107(13,146-19)92(51(10)149-74)158-103(143)115-28-27-114-95(137)78-58-36-56(125)37-65(127)75(58)57-31-52(21-24-64(57)126)76-96(138)121-80(99(141)119-78)82(130)54-23-26-67(60(110)33-54)151-69-35-55-34-68(87(69)156-102-88(85(133)84(132)70(43-124)152-102)155-73-40-105(11,112)89(134)50(9)148-73)150-66-25-22-53(32-59(66)109)81(129)79(120-93(135)61(113-15)29-44(2)3)98(140)116-62(38-72(111)128)94(136)117-77(55)97(139)118-76/h21-26,31-37,44-51,61-63,70-71,73-74,76-86,88-92,101-102,113,124-127,129-134,145H,20,27-30,38-43,112H2,1-19H3,(H2,111,128)(H,114,137)(H,115,143)(H,116,140)(H,117,136)(H,118,139)(H,119,141)(H,120,135)(H,121,138)/t45-,46-,47+,48-,49-,50+,51+,61-,62+,63+,70-,71-,73+,74+,76-,77-,78+,79-,80+,81-,82-,83-,84-,85+,86+,88-,89-,90-,91-,92+,101+,102+,105+,106-,107-,108+/m1/s1

Standard InChI Key:  ACLCPQVHZNEGMQ-IOCRMHQYSA-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: 2292.34

Molecular Weight (Monoisotopic): 2289.9554

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