ID: ALA102818

Max Phase: Preclinical

Molecular Formula: C31H50N8O8

Molecular Weight: 662.79

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@@H](NC(=O)[C@@](C)(Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)O)[C@H](C)O

Standard InChI:  InChI=1S/C31H50N8O8/c1-17(2)15-22(27(44)39-14-6-8-23(39)26(43)37-24(18(3)40)28(45)46)36-29(47)31(4,16-19-9-11-20(41)12-10-19)38-25(42)21(32)7-5-13-35-30(33)34/h9-12,17-18,21-24,40-41H,5-8,13-16,32H2,1-4H3,(H,36,47)(H,37,43)(H,38,42)(H,45,46)(H4,33,34,35)/t18-,21-,22+,23+,24-,31+/m0/s1

Standard InChI Key:  IQWXZERGMHWTDQ-COHKBGGASA-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: 662.79

Molecular Weight (Monoisotopic): 662.3752

AlogP: -1.34

#Rotatable Bonds: 17

Polar Surface Area: 275.79

Molecular Species: ZWITTERION

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.68

CX Basic pKa: 11.20

CX LogP: -2.80

CX LogD: -3.18

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.05

Np Likeness Score: 0.31

References

1. Hinton JM, Osborne RH, Odell B, Hammond SJ, Blagbrough IS.  (1995)  Cycloproctolin and [-Methyl-l-Tyr]-proctolin are potent antagonists of proctolin-induced inositol phosphate production in locust foregut homogenates,  5  (24): [10.1016/0960-894X(95)00527-0]

Source

Source(1):

• Scientific Literature