ID: ALA4764144

Max Phase: Preclinical

Molecular Formula: C44H79N9O10

Molecular Weight: 894.17

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCN[C@H](C(=O)OC)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)C1

Standard InChI:  InChI=1S/C44H79N9O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-34(54)51-32(19-17-24-50-43(46)47)40(58)49-26-18-25-48-36(41(59)61-2)39(63-42-38(57)37(56)33(29-45)62-42)30-21-22-31(28-30)53-27-23-35(55)52-44(53)60/h23,27,30-33,36-39,42,48,56-57H,3-22,24-26,28-29,45H2,1-2H3,(H,49,58)(H,51,54)(H4,46,47,50)(H,52,55,60)/t30-,31+,32+,33-,36+,37-,38-,39-,42+/m1/s1

Standard InChI Key:  ACYMTTMPIRMSLJ-IRGBNLGYSA-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: 894.17

Molecular Weight (Monoisotopic): 893.5950

AlogP: 1.93

#Rotatable Bonds: 33

Polar Surface Area: 298.23

Molecular Species: BASE

HBA: 14

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.05

CX Basic pKa: 11.80

CX LogP: 1.22

CX LogD: -1.33

Aromatic Rings: 1

Heavy Atoms: 63

QED Weighted: 0.02

Np Likeness Score: 0.49

References

1. Kwak SH,Lim WY,Hao A,Mashalidis EH,Kwon DY,Jeong P,Kim MJ,Lee SY,Hong J.  (2021)  Synthesis and evaluation of cyclopentane-based muraymycin analogs targeting MraY.,  215  [PMID:33607457] [10.1016/j.ejmech.2021.113272]

Source

Source(1):

• Scientific Literature