ID: ALA3326273

Max Phase: Preclinical

Molecular Formula: C35H56N12O14S2

Molecular Weight: 933.04

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(C)=O)CSSC[C@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O

Standard InChI:  InChI=1S/C35H56N12O14S2/c1-6-14(4)27-35(61)43-18(9-24(38)51)30(56)41-16(7-22(36)49)29(55)42-17(8-23(37)50)31(57)45-20(28(39)54)11-62-63-12-21(40-15(5)48)33(59)46-26(13(2)3)34(60)44-19(10-25(52)53)32(58)47-27/h13-14,16-21,26-27H,6-12H2,1-5H3,(H2,36,49)(H2,37,50)(H2,38,51)(H2,39,54)(H,40,48)(H,41,56)(H,42,55)(H,43,61)(H,44,60)(H,45,57)(H,46,59)(H,47,58)(H,52,53)/t14-,16-,17-,18-,19-,20+,21-,26-,27-/m0/s1

Standard InChI Key:  VXFIYXDXPBZJRN-VNDFSXJLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 933.04

Molecular Weight (Monoisotopic): 932.3480

AlogP: -6.43

#Rotatable Bonds: 13

Polar Surface Area: 442.46

Molecular Species: ZWITTERION

HBA: 15

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 26

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.19

CX Basic pKa: 19.66

CX LogP: -8.31

CX LogD: -11.34

Aromatic Rings: 0

Heavy Atoms: 63

QED Weighted: 0.08

Np Likeness Score: 0.71

References

1. Yap BK, Leung EW, Yagi H, Galea CA, Chhabra S, Chalmers DK, Nicholson SE, Thompson PE, Norton RS..  (2014)  A potent cyclic peptide targeting SPSB2 protein as a potential anti-infective agent.,  57  (16): [PMID:25068993] [10.1021/jm500596j]

Source

Source(1):

• Scientific Literature