ID: ALA4075091

Max Phase: Preclinical

Molecular Formula: C107H144N22Na4O37

Molecular Weight: 2334.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)CCCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(CCCCNC(=O)c2cccc(O)c2O)CCCNC(=O)c2cccc(O)c2O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)[O-])C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C107H148N22O37.4Na/c1-5-6-7-8-9-10-12-35-82(137)119-69(48-61-54-114-67-31-16-14-26-62(61)67)101(158)122-70(50-79(109)134)102(159)124-73(53-90(148)149)103(160)127-92-60(4)166-107(164)74(49-78(133)63-27-13-15-30-66(63)108)125-106(163)91(58(2)47-87(142)143)126-104(161)75(57-130)120-84(139)55-115-98(155)71(51-88(144)145)121-95(152)59(3)117-100(157)72(52-89(146)147)123-99(156)68(118-83(138)56-116-105(92)162)32-24-42-111-80(135)36-23-37-86(141)129(165)46-19-11-17-40-110-81(136)38-39-85(140)128(45-25-43-113-97(154)65-29-22-34-77(132)94(65)151)44-20-18-41-112-96(153)64-28-21-33-76(131)93(64)150;;;;/h13-16,21-22,26-31,33-34,54,58-60,68-75,91-92,114,130-132,150-151,165H,5-12,17-20,23-25,32,35-53,55-57,108H2,1-4H3,(H2,109,134)(H,110,136)(H,111,135)(H,112,153)(H,113,154)(H,115,155)(H,116,162)(H,117,157)(H,118,138)(H,119,137)(H,120,139)(H,121,152)(H,122,158)(H,123,156)(H,124,159)(H,125,163)(H,126,161)(H,127,160)(H,142,143)(H,144,145)(H,146,147)(H,148,149);;;;/q;4*+1/p-4/t58-,59+,60+,68-,69-,70-,71-,72-,73-,74-,75+,91-,92-;;;;/m0..../s1

Standard InChI Key:  VENAMDHJEUITLK-YBDLDKBRSA-J

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: 2334.48

Molecular Weight (Monoisotopic): 2333.0376

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. Ghosh M, Miller PA, Möllmann U, Claypool WD, Schroeder VA, Wolter WR, Suckow M, Yu H, Li S, Huang W, Zajicek J, Miller MJ..  (2017)  Targeted Antibiotic Delivery: Selective Siderophore Conjugation with Daptomycin Confers Potent Activity against Multidrug Resistant Acinetobacter baumannii Both in Vitro and in Vivo.,  60  (11): [PMID:28287735] [10.1021/acs.jmedchem.7b00102]

Source

Source(1):

• Scientific Literature