ID: ALA5272559

Max Phase: Preclinical

Molecular Formula: C120H133Cl4N19O32

Molecular Weight: 2495.30

Representations

Canonical SMILES:  CCCCCCCCN(CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21)CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21

Standard InChI:  InChI=1S/C120H133Cl4N19O32/c1-8-9-10-11-12-13-30-143(31-14-28-129-111(162)95-65-45-61(144)47-77(148)89(65)63-35-53(16-22-75(63)146)91-113(164)141-99(119(170)137-95)103(154)57-20-26-81(69(123)39-57)174-85-43-59-41-83(105(85)156)172-79-24-18-55(37-67(79)121)101(152)97(139-107(158)71(127-6)33-51(2)3)117(168)131-73(49-87(125)150)109(160)133-93(59)115(166)135-91)32-15-29-130-112(163)96-66-46-62(145)48-78(149)90(66)64-36-54(17-23-76(64)147)92-114(165)142-100(120(171)138-96)104(155)58-21-27-82(70(124)40-58)175-86-44-60-42-84(106(86)157)173-80-25-19-56(38-68(80)122)102(153)98(140-108(159)72(128-7)34-52(4)5)118(169)132-74(50-88(126)151)110(161)134-94(60)116(167)136-92/h16-27,35-48,51-52,71-74,91-104,127-128,144-149,152-157H,8-15,28-34,49-50H2,1-7H3,(H2,125,150)(H2,126,151)(H,129,162)(H,130,163)(H,131,168)(H,132,169)(H,133,160)(H,134,161)(H,135,166)(H,136,167)(H,137,170)(H,138,171)(H,139,158)(H,140,159)(H,141,164)(H,142,165)/t71-,72-,73+,74+,91-,92-,93-,94-,95+,96+,97-,98-,99+,100+,101-,102-,103-,104-/m1/s1

Standard InChI Key:  HKPQCHBOCUYBET-RCAYNZMHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2495.30

Molecular Weight (Monoisotopic): 2491.8118

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. Dhanda G, Sarkar P, Samaddar S, Haldar J..  (2019)  Battle against Vancomycin-Resistant Bacteria: Recent Developments in Chemical Strategies.,  62  (7.0): [PMID:30404451] [10.1021/acs.jmedchem.8b01093]

Source

Source(1):

• Scientific Literature