ID: ALA2370144

Max Phase: Preclinical

Molecular Formula: C125H170N24O19

Molecular Weight: 2312.88

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2[C@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCc2ccccc2[C@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2[C@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCc2ccccc2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C125H170N24O19/c1-77(150)132-73-104(151)138-96(68-78-32-4-2-5-33-78)121(164)145-66-57-82-38-10-17-45-89(82)110(145)124(167)148-99-53-20-13-42-86(99)71-102(148)116(159)134-75-106(153)137-95(51-26-31-63-130)120(163)144-65-56-81-37-9-16-44-88(81)109(144)123(166)147-98-52-19-12-40-84(98)72-103(147)117(160)135-76-107(154)139-97(69-79-34-6-3-7-35-79)122(165)146-67-58-83-39-11-18-46-90(83)111(146)125(168)149-100-54-21-14-41-85(100)70-101(149)115(158)133-74-105(152)136-94(50-25-30-62-129)119(162)143-64-55-80-36-8-15-43-87(80)108(143)118(161)142-93(49-24-29-61-128)114(157)141-92(48-23-28-60-127)113(156)140-91(112(131)155)47-22-27-59-126/h2-11,15-18,32-39,43-46,84-86,91-103,108-111H,12-14,19-31,40-42,47-76,126-130H2,1H3,(H2,131,155)(H,132,150)(H,133,158)(H,134,159)(H,135,160)(H,136,152)(H,137,153)(H,138,151)(H,139,154)(H,140,156)(H,141,157)(H,142,161)/t84?,85?,86?,91-,92-,93-,94-,95-,96-,97-,98?,99?,100?,101-,102-,103-,108-,109-,110-,111-/m0/s1

Standard InChI Key:  GAXOQBDKRJZKHB-ZBTOCEQOSA-N

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

Properties

Molecular Weight: 2312.88

Molecular Weight (Monoisotopic): 2311.3074

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. Russell AL, Spuches AM, Williams BC, Venugopal D, Klapper D, Srouji AH, Hicks RP..  (2011)  The effect of the placement and total charge of the basic amino acid clusters on antibacterial organism selectivity and potency.,  19  (23): [PMID:22047803] [10.1016/j.bmc.2011.10.033]

Source

Source(1):

• Scientific Literature