ID: ALA1955932

Max Phase: Preclinical

Molecular Formula: C21H32N4O3

Molecular Weight: 388.51

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](N)CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C21H32N4O3/c1-3-14(2)18-21(28)24-17(13-15-9-5-4-6-10-15)20(27)23-12-8-7-11-16(22)19(26)25-18/h4-6,9-10,14,16-18H,3,7-8,11-13,22H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/t14-,16+,17-,18-/m0/s1

Standard InChI Key:  WSYGFEXDISPMTF-RANZSIQMSA-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: 388.51

Molecular Weight (Monoisotopic): 388.2474

AlogP: 0.87

#Rotatable Bonds: 4

Polar Surface Area: 113.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.20

CX Basic pKa: 8.14

CX LogP: 1.25

CX LogD: 0.44

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: 1.08

References

1. Cheruku P, Plaza A, Lauro G, Keffer J, Lloyd JR, Bifulco G, Bewley CA..  (2012)  Discovery and synthesis of namalide reveals a new anabaenopeptin scaffold and peptidase inhibitor.,  55  (2): [PMID:22168797] [10.1021/jm201238p]

Source

Source(1):

• Scientific Literature