ID: ALA5267022

Max Phase: Preclinical

Molecular Formula: C40H62N8O6S

Molecular Weight: 783.05

Representations

Canonical SMILES:  CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CS[C@H](N2)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O

Standard InChI:  InChI=1S/C40H62N8O6S/c1-19(2)15-27-35(50)45-31(21(5)6)38(53)47-32(22(7)8)39(54)48-33(23(9)10)40-44-29(18-55-40)36(51)46-30(20(3)4)37(52)43-28(34(49)42-27)16-24-17-41-26-14-12-11-13-25(24)26/h11-14,17,19-23,27-33,40-41,44H,15-16,18H2,1-10H3,(H,42,49)(H,43,52)(H,45,50)(H,46,51)(H,47,53)(H,48,54)/t27-,28+,29+,30-,31+,32-,33+,40+/m1/s1

Standard InChI Key:  QZNGYMKAHFFKCJ-VHMRHJACSA-N

Molecule Features

Natural Product: Yes

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: 783.05

Molecular Weight (Monoisotopic): 782.4513

AlogP: 2.33

#Rotatable Bonds: 8

Polar Surface Area: 202.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.77

CX Basic pKa: 6.41

CX LogP: 3.59

CX LogD: 3.55

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.20

Np Likeness Score: 0.72

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