ID: ALA5273479

Max Phase: Preclinical

Molecular Formula: C150H168Cl4N18O50S2

Molecular Weight: 3229.02

Representations

Canonical SMILES:  CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3cccc(OCCSSCCOc4cccc(CN[C@@]5(C)C[C@H](O[C@H]6[C@H](Oc7c8cc9cc7Oc7ccc(cc7Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]9C(=O)N[C@H]7C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c9cc(O)cc(O)c9-c9cc7ccc9O)[C@H](O)c7ccc(c(Cl)c7)O8)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@@H](C)[C@H]5O)c4)c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Standard InChI:  InChI=1S/C150H168Cl4N18O50S2/c1-59(2)33-85(157-9)133(193)169-115-119(183)67-19-25-93(81(151)39-67)213-97-43-71-45-99(215-95-27-21-69(41-83(95)153)121(185)117-143(203)167-113(145(205)206)79-47-73(175)49-91(179)107(79)77-37-65(17-23-89(77)177)109(137(197)171-117)165-139(199)111(71)163-135(195)87(51-103(155)181)161-141(115)201)127(97)221-147-129(125(189)123(187)101(57-173)217-147)219-105-53-149(7,131(191)61(5)211-105)159-55-63-13-11-15-75(35-63)209-29-31-223-224-32-30-210-76-16-12-14-64(36-76)56-160-150(8)54-106(212-62(6)132(150)192)220-130-126(190)124(188)102(58-174)218-148(130)222-128-98-44-72-46-100(128)216-96-28-22-70(42-84(96)154)122(186)118-144(204)168-114(146(207)208)80-48-74(176)50-92(180)108(80)78-38-66(18-24-90(78)178)110(138(198)172-118)166-140(200)112(72)164-136(196)88(52-104(156)182)162-142(202)116(170-134(194)86(158-10)34-60(3)4)120(184)68-20-26-94(214-98)82(152)40-68/h11-28,35-50,59-62,85-88,101-102,105-106,109-126,129-132,147-148,157-160,173-180,183-192H,29-34,51-58H2,1-10H3,(H2,155,181)(H2,156,182)(H,161,201)(H,162,202)(H,163,195)(H,164,196)(H,165,199)(H,166,200)(H,167,203)(H,168,204)(H,169,193)(H,170,194)(H,171,197)(H,172,198)(H,205,206)(H,207,208)/t61-,62-,85+,86+,87-,88-,101+,102+,105-,106-,109+,110+,111+,112+,113-,114-,115+,116+,117-,118-,119+,120+,121+,122+,123+,124+,125-,126-,129+,130+,131+,132+,147-,148-,149-,150-/m0/s1

Standard InChI Key:  XFKYHXXRWSNVJA-PSKLBIIWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3229.02

Molecular Weight (Monoisotopic): 3224.9352

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. Dhanda G, Sarkar P, Samaddar S, Haldar J..  (2019)  Battle against Vancomycin-Resistant Bacteria: Recent Developments in Chemical Strategies.,  62  (7.0): [PMID:30404451] [10.1021/acs.jmedchem.8b01093]

Source

Source(1):

• Scientific Literature