ID: ALA5288698

Max Phase: Preclinical

Molecular Formula: C32H52N10O13

Molecular Weight: 784.83

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCN[C@@H](C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)O)[C@@H](O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)O

Standard InChI:  InChI=1S/C32H52N10O13/c1-13(2)19(29(51)52)40-31(53)41-20(15-6-10-36-30(33)37-15)26(48)39-21(22(44)14(3)4)25(47)35-9-5-8-34-16(28(49)50)12-17-23(45)24(46)27(55-17)42-11-7-18(43)38-32(42)54/h7,11,13-17,19-24,27,34,44-46H,5-6,8-10,12H2,1-4H3,(H,35,47)(H,39,48)(H,49,50)(H,51,52)(H3,33,36,37)(H,38,43,54)(H2,40,41,53)/t15-,16-,17+,19-,20-,21-,22-,23+,24+,27+/m0/s1

Standard InChI Key:  XPXUWQUPWCZIKW-SGRJWZIVSA-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: 784.83

Molecular Weight (Monoisotopic): 784.3715

AlogP: -4.74

#Rotatable Bonds: 19

Polar Surface Area: 358.65

Molecular Species: ZWITTERION

HBA: 14

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.42

CX Basic pKa: 11.02

CX LogP: -8.63

CX LogD: -8.63

Aromatic Rings: 1

Heavy Atoms: 55

QED Weighted: 0.06

Np Likeness Score: 0.55

References

1. Bugg TD, Rodolis MT, Mihalyi A, Jamshidi S..  (2016)  Inhibition of phospho-MurNAc-pentapeptide translocase (MraY) by nucleoside natural product antibiotics, bacteriophage ϕX174 lysis protein E, and cationic antibacterial peptides.,  24  (24): [PMID:27021004] [10.1016/j.bmc.2016.03.018]

Source

Source(1):

• Scientific Literature