ID: ALA4575967

Max Phase: Preclinical

Molecular Formula: C116H164Cl2N14O39

Molecular Weight: 2449.55

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[C@H]4C[C@](C)(N)[C@@H](O)[C@H](C)O4)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/C116H164Cl2N14O39/c1-22-76-116(16)98(170-111(153)171-116)53(8)132(20)46-49(4)42-114(14,154)97(168-108-88(139)68(131(18)19)33-50(5)156-108)51(6)91(52(7)107(151)163-76)164-80-45-115(15,155-21)99(56(11)159-80)169-110(152)124-31-23-30-123-102(146)84-63-39-61(134)40-70(136)81(63)62-34-57(24-27-69(62)135)82-103(147)130-86(106(150)128-84)92(165-78-43-112(12,120)95(142)54(9)157-78)59-26-29-72(65(118)36-59)161-74-38-60-37-73(93(74)167-109-94(90(141)89(140)75(47-133)162-109)166-79-44-113(13,121)96(143)55(10)158-79)160-71-28-25-58(35-64(71)117)87(138)85(129-100(144)66(122-17)32-48(2)3)105(149)125-67(41-77(119)137)101(145)126-83(60)104(148)127-82/h24-29,34-40,48-56,66-68,75-76,78-80,82-92,94-99,108-109,122,133-136,138-143,154H,22-23,30-33,41-47,120-121H2,1-21H3,(H2,119,137)(H,123,146)(H,124,152)(H,125,149)(H,126,145)(H,127,148)(H,128,150)(H,129,144)(H,130,147)/t49-,50-,51+,52-,53-,54+,55+,56+,66-,67+,68+,75-,76-,78+,79+,80+,82-,83-,84+,85-,86+,87-,88-,89-,90+,91+,92-,94-,95+,96-,97-,98-,99+,108+,109+,112+,113+,114-,115-,116+/m1/s1

Standard InChI Key:  MLHWMHGZNLOOPO-XPDPHFBESA-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: 2449.55

Molecular Weight (Monoisotopic): 2447.0657

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