ID: ALA28915

Max Phase: Preclinical

Molecular Formula: C40H58N8O10

Molecular Weight: 810.95

Molecule Type: Protein

Representations

Synonyms (1): Ile5,6-Deltrophin II
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC

Standard InChI:  InChI=1S/C40H58N8O10/c1-6-22(3)33(39(57)43-21-31(42)50)48-40(58)34(23(4)7-2)47-37(55)29(17-18-32(51)52)45-38(56)30(20-25-11-9-8-10-12-25)46-35(53)24(5)44-36(54)28(41)19-26-13-15-27(49)16-14-26/h8-16,22-24,28-30,33-34,49H,6-7,17-21,41H2,1-5H3,(H2,42,50)(H,43,57)(H,44,54)(H,45,56)(H,46,53)(H,47,55)(H,48,58)(H,51,52)/t22-,23-,24-,28-,29-,30-,33-,34-/m0/s1

Standard InChI Key:  GNHBZJKRUQINTM-NTPKDUSHSA-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: 810.95

Molecular Weight (Monoisotopic): 810.4276

AlogP: -0.49

#Rotatable Bonds: 24

Polar Surface Area: 301.24

Molecular Species: ACID

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.01

CX Basic pKa: 7.73

CX LogP: -2.12

CX LogD: -2.27

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.06

Np Likeness Score: 0.05

References

1. Darula Z, Kövér KE, Monory K, Borsodi A, Makó E, Rónai A, Tourwé D, Péter A, Tóth G..  (2000)  Deltorphin II analogues with 6-hydroxy-2-aminotetralin-2-carboxylic acid in position 1.,  43  (7): [PMID:10753473] [10.1021/jm9911534]

2. Mollica A, Costante R, Stefanucci A, Pinnen F, Luisi G, Pieretti S, Borsodi A, Bojnik E, Benyhe S..  (2013)  Hybrid peptides endomorphin-2/DAMGO: design, synthesis and biological evaluation.,  68  [PMID:23974016] [10.1016/j.ejmech.2013.07.044]

Source

Source(1):

• Scientific Literature