ID: ALA5270474

Max Phase: Preclinical

Molecular Formula: C76H93Cl2N9O22

Molecular Weight: 1555.53

Representations

Canonical SMILES:  CCCCCCCCCC(=O)OC[C@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]4C(=O)N[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4ccccc4-c4cccc2c4)[C@H](O)c2ccc(c(Cl)c2)O3)[C@H](O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C76H93Cl2N9O22/c1-7-8-9-10-11-12-13-21-54(89)103-34-52-63(92)64(93)66(108-55-33-76(5,80)67(94)36(4)104-55)75(107-52)109-65-50-30-41-31-51(65)106-49-25-23-40(29-45(49)78)62(91)60-73(100)85-58(74(101)102)43-20-15-14-19-42(43)37-17-16-18-38(27-37)56(70(97)87-60)84-71(98)57(41)83-69(96)47(32-53(79)88)82-72(99)59(86-68(95)46(81-6)26-35(2)3)61(90)39-22-24-48(105-50)44(77)28-39/h14-20,22-25,27-31,35-36,46-47,52,55-64,66-67,75,81,90-94H,7-13,21,26,32-34,80H2,1-6H3,(H2,79,88)(H,82,99)(H,83,96)(H,84,98)(H,85,100)(H,86,95)(H,87,97)(H,101,102)/t36-,46+,47-,52+,55-,56+,57+,58-,59+,60-,61+,62+,63+,64-,66+,67+,75-,76-/m0/s1

Standard InChI Key:  OKYIHUCLAAKACH-SSESYDPJSA-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: 1555.53

Molecular Weight (Monoisotopic): 1553.5812

AlogP:

#Rotatable Bonds:

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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:

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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