ID: ALA4557083

Max Phase: Preclinical

Molecular Formula: C115H162Cl2N14O39

Molecular Weight: 2435.53

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[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/C115H162Cl2N14O39/c1-22-75-115(16)97(169-110(152)170-115)52(8)131(20)45-48(4)41-113(14,153)96(167-107-87(138)67(130(18)19)32-49(5)155-107)50(6)90(51(7)106(150)162-75)163-79-44-114(15,154-21)98(55(11)158-79)168-109(151)123-30-29-122-101(145)83-62-38-60(133)39-69(135)80(62)61-33-56(23-26-68(61)134)81-102(146)129-85(105(149)127-83)91(164-77-42-111(12,119)94(141)53(9)156-77)58-25-28-71(64(117)35-58)160-73-37-59-36-72(92(73)166-108-93(89(140)88(139)74(46-132)161-108)165-78-43-112(13,120)95(142)54(10)157-78)159-70-27-24-57(34-63(70)116)86(137)84(128-99(143)65(121-17)31-47(2)3)104(148)124-66(40-76(118)136)100(144)125-82(59)103(147)126-81/h23-28,33-39,47-55,65-67,74-75,77-79,81-91,93-98,107-108,121,132-135,137-142,153H,22,29-32,40-46,119-120H2,1-21H3,(H2,118,136)(H,122,145)(H,123,151)(H,124,148)(H,125,144)(H,126,147)(H,127,149)(H,128,143)(H,129,146)/t48-,49-,50+,51-,52-,53+,54+,55+,65-,66+,67+,74-,75-,77+,78+,79+,81-,82-,83+,84-,85+,86-,87-,88-,89+,90+,91-,93-,94+,95-,96-,97-,98+,107+,108+,111+,112+,113-,114-,115+/m1/s1

Standard InChI Key:  NOBPZMVIKAPTQM-GPCAULPFSA-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: 2435.53

Molecular Weight (Monoisotopic): 2433.0501

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