RRGF

ID: ALA4555861

Chembl Id: CHEMBL4555861

PubChem CID: 155556948

Max Phase: Preclinical

Molecular Formula: C23H38N10O5

Molecular Weight: 534.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C23H38N10O5/c24-15(8-4-10-29-22(25)26)19(35)33-16(9-5-11-30-23(27)28)20(36)31-13-18(34)32-17(21(37)38)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,24H2,(H,31,36)(H,32,34)(H,33,35)(H,37,38)(H4,25,26,29)(H4,27,28,30)/t15-,16-,17-/m0/s1

Standard InChI Key:  KFOGCVCPHXWSHJ-ULQDDVLXSA-N

Alternative Forms

1. Parent:

   

   ALA4555861

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 534.62

Molecular Weight (Monoisotopic): 534.3027

AlogP: -2.75

#Rotatable Bonds: 17

Polar Surface Area: 274.42

Molecular Species: ZWITTERION

HBA: 7

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.80

CX Basic pKa: 11.85

CX LogP: -4.98

CX LogD: -7.48

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.06

Np Likeness Score: 0.09

References

1. Zhou Y, McGillick BE, Teng YG, Haranahalli K, Ojima I, Swaminathan S, Rizzo RC..  (2016)  Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity.,  24  (20): [PMID:27543389] [10.1016/j.bmc.2016.07.031]

Source

Source(1):

• Scientific Literature