ID: ALA5269972

Max Phase: Preclinical

Molecular Formula: C76H93Cl2N9O22

Molecular Weight: 1555.53

Representations

Canonical SMILES:  CCCCCCCCCC(=O)O[C@@H]1c2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(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]3C(=O)N[C@H]2C(=O)N[C@@H]1C(=O)N[C@H](C(=O)O)c1ccccc1-c1cccc2c1

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

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