methyl 3,5-bis[2-({3,5-bis[2-(2-{[(2-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)carbamoyl]methoxy}acetamido)ethoxy]phenyl}formamido)ethoxy]benzoate

ID: ALA3590181

Chembl Id: CHEMBL3590181

PubChem CID: 122181403

Max Phase: Preclinical

Molecular Formula: C106H162N10O66

Molecular Weight: 2632.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(OCCNC(=O)c2cc(OCCNC(=O)COCC(=O)NCCO[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc(OCCNC(=O)COCC(=O)NCCO[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c2)cc(OCCNC(=O)c2cc(OCCNC(=O)COCC(=O)NCCO[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc(OCCNC(=O)COCC(=O)NCCO[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c2)c1

Standard InChI:  InChI=1S/C106H162N10O66/c1-156-98(155)49-26-54(165-16-10-115-96(153)47-22-50(161-12-2-107-64(125)39-157-43-68(129)111-6-18-167-99-88(149)80(141)92(60(35-121)175-99)179-103-84(145)76(137)72(133)56(31-117)171-103)28-51(23-47)162-13-3-108-65(126)40-158-44-69(130)112-7-19-168-100-89(150)81(142)93(61(36-122)176-100)180-104-85(146)77(138)73(134)57(32-118)172-104)30-55(27-49)166-17-11-116-97(154)48-24-52(163-14-4-109-66(127)41-159-45-70(131)113-8-20-169-101-90(151)82(143)94(62(37-123)177-101)181-105-86(147)78(139)74(135)58(33-119)173-105)29-53(25-48)164-15-5-110-67(128)42-160-46-71(132)114-9-21-170-102-91(152)83(144)95(63(38-124)178-102)182-106-87(148)79(140)75(136)59(34-120)174-106/h22-30,56-63,72-95,99-106,117-124,133-152H,2-21,31-46H2,1H3,(H,107,125)(H,108,126)(H,109,127)(H,110,128)(H,111,129)(H,112,130)(H,113,131)(H,114,132)(H,115,153)(H,116,154)/t56-,57-,58-,59-,60-,61-,62-,63-,72+,73+,74+,75+,76+,77+,78+,79+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93+,94+,95+,99-,100-,101-,102-,103-,104-,105-,106-/m1/s1

Standard InChI Key:  JXUJBVQSIRJFQW-OCSDGREKSA-N

Alternative Forms

1. Parent:

   

   ALA3590181

   ---

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

Calculated Properties

Molecular Weight: 2632.47

Molecular Weight (Monoisotopic): 2630.9628

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. Pera NP, Pieters RJ.  (2014)  Towards bacterial adhesion-based therapeutics and detection methods,  5  (8): [10.1039/C3MD00346A]

Source

Source(1):

• Scientific Literature