ID: ALA1955929

Max Phase: Preclinical

Molecular Formula: C31H41N5O6

Molecular Weight: 579.70

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C31H41N5O6/c1-3-20(2)26-29(39)33-24(18-21-12-6-4-7-13-21)27(37)32-17-11-10-16-23(28(38)36-26)34-31(42)35-25(30(40)41)19-22-14-8-5-9-15-22/h4-9,12-15,20,23-26H,3,10-11,16-19H2,1-2H3,(H,32,37)(H,33,39)(H,36,38)(H,40,41)(H2,34,35,42)/t20-,23-,24-,25-,26-/m0/s1

Standard InChI Key:  RQGNHTKSTALCHU-REVLRCOSSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 579.70

Molecular Weight (Monoisotopic): 579.3057

AlogP: 1.91

#Rotatable Bonds: 9

Polar Surface Area: 165.73

Molecular Species: ACID

HBA: 5

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.82

CX Basic pKa:

CX LogP: 2.66

CX LogD: -0.60

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: 0.55

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