ID: ALA3218456

Max Phase: Preclinical

Molecular Formula: C172H289N35O43

Molecular Weight: 3535.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)CC)C(N)=O

Standard InChI:  InChI=1S/C172H289N35O43/c1-19-97(12)135(150(179)224)201-162(236)122(86-106-91-180-92-184-106)196-155(229)109(193-168(242)137(99(14)21-3)203-157(231)111(55-29-38-68-174)192-161(235)121(85-105-52-26-23-27-53-105)195-154(228)108(190-159(233)119(83-96(10)11)200-166(240)126-66-49-79-207(126)172(246)115(62-33-42-72-178)188-134(211)90-130-145(219)149(223)141(215)103(18)250-130)57-35-44-74-182-152(226)117(81-94(6)7)198-164(238)124-64-47-77-205(124)170(244)113(60-31-40-70-176)186-132(209)88-128-143(217)147(221)139(213)101(16)248-128)58-36-45-75-183-167(241)136(98(13)20-2)202-156(230)110(54-28-37-67-173)191-160(234)120(84-104-50-24-22-25-51-104)194-153(227)107(189-158(232)118(82-95(8)9)199-165(239)125-65-48-78-206(125)171(245)114(61-32-41-71-177)187-133(210)89-129-144(218)148(222)140(214)102(17)249-129)56-34-43-73-181-151(225)116(80-93(4)5)197-163(237)123-63-46-76-204(123)169(243)112(59-30-39-69-175)185-131(208)87-127-142(216)146(220)138(212)100(15)247-127/h22-27,50-53,91-103,107-130,135-149,212-223H,19-21,28-49,54-90,173-178H2,1-18H3,(H2,179,224)(H,180,184)(H,181,225)(H,182,226)(H,183,241)(H,185,208)(H,186,209)(H,187,210)(H,188,211)(H,189,232)(H,190,233)(H,191,234)(H,192,235)(H,193,242)(H,194,227)(H,195,228)(H,196,229)(H,197,237)(H,198,238)(H,199,239)(H,200,240)(H,201,236)(H,202,230)(H,203,231)/t97-,98-,99-,100-,101-,102-,103-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,135-,136-,137-,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+/m0/s1

Standard InChI Key:  MKBZKOOBEPNDBB-LGMOUISASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3535.41

Molecular Weight (Monoisotopic): 3533.1504

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. Johansson EMV, Kadam RU, Rispoli G, Crusz SA, Bartels K, Diggle SP, Camara M, Williams P, Jaeger K, Darbre T, Reymond J.  (2011)  Inhibition of Pseudomonas aeruginosa biofilms with a glycopeptide dendrimer containing D-amino acids,  2  (5): [10.1039/C0MD00270D]

2. Parrino B, Schillaci D, Carnevale I, Giovannetti E, Diana P, Cirrincione G, Cascioferro S..  (2019)  Synthetic small molecules as anti-biofilm agents in the struggle against antibiotic resistance.,  161  [PMID:30347328] [10.1016/j.ejmech.2018.10.036]

Source

Source(1):

• Scientific Literature