ID: ALA3326274

Max Phase: Preclinical

Molecular Formula: C24H39N9O11

Molecular Weight: 629.63

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C24H39N9O11/c1-4-9(2)19(33-23(43)14(8-18(38)39)29-10(3)34)24(44)32-13(7-17(27)37)22(42)31-12(6-16(26)36)21(41)30-11(20(28)40)5-15(25)35/h9,11-14,19H,4-8H2,1-3H3,(H2,25,35)(H2,26,36)(H2,27,37)(H2,28,40)(H,29,34)(H,30,41)(H,31,42)(H,32,44)(H,33,43)(H,38,39)/t9-,11-,12-,13-,14-,19-/m0/s1

Standard InChI Key:  SHDJRAFCASQCOT-YIRTUVOVSA-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: 629.63

Molecular Weight (Monoisotopic): 629.2769

AlogP: -5.94

#Rotatable Bonds: 20

Polar Surface Area: 355.16

Molecular Species: ACID

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.24

CX Basic pKa:

CX LogP: -7.37

CX LogD: -10.38

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.06

Np Likeness Score: 0.15

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