ID: ALA3414809

Max Phase: Preclinical

Molecular Formula: C102H154N30O20S

Molecular Weight: 2152.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cc(-c2ccc(OC)cc2)sc1C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C102H154N30O20S/c1-10-60(8)82(94(144)128-75(49-58(4)5)90(140)123-71(33-22-42-117-100(109)110)88(138)127-78(93(143)129-79(95(145)146)50-59(6)7)53-64-55-119-67-29-18-17-28-66(64)67)132-89(139)72(34-23-43-118-101(111)112)122-86(136)69(31-20-40-115-98(105)106)124-92(142)77(52-62-26-15-12-16-27-62)126-91(141)74(48-57(2)3)125-87(137)70(32-21-41-116-99(107)108)121-85(135)68(30-19-39-114-97(103)104)120-81(133)56-152-47-46-151-45-44-113-84(134)76(51-61-24-13-11-14-25-61)131-102(149)130-73-54-80(153-83(73)96(147)148)63-35-37-65(150-9)38-36-63/h11-18,24-29,35-38,54-55,57-60,68-72,74-79,82,119H,10,19-23,30-34,39-53,56H2,1-9H3,(H,113,134)(H,120,133)(H,121,135)(H,122,136)(H,123,140)(H,124,142)(H,125,137)(H,126,141)(H,127,138)(H,128,144)(H,129,143)(H,132,139)(H,145,146)(H,147,148)(H4,103,104,114)(H4,105,106,115)(H4,107,108,116)(H4,109,110,117)(H4,111,112,118)(H2,130,131,149)/t60-,68-,69-,70-,71-,72-,74-,75-,76-,77-,78-,79-,82-/m0/s1

Standard InChI Key:  LUXXJESRWACVMF-DLCGDIBPSA-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: 2152.61

Molecular Weight (Monoisotopic): 2151.1676

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. Sahner JH, Empting M, Kamal A, Weidel E, Groh M, Börger C, Hartmann RW..  (2015)  Exploring the chemical space of ureidothiophene-2-carboxylic acids as inhibitors of the quorum sensing enzyme PqsD from Pseudomonas aeruginosa.,  96  [PMID:25874327] [10.1016/j.ejmech.2015.04.007]

Source

Source(1):

• Scientific Literature