ID: ALA4799352

Max Phase: Preclinical

Molecular Formula: C38H64N12O8

Molecular Weight: 817.01

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(O)c1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)C)C(=O)O

Standard InChI:  InChI=1S/C38H64N12O8/c1-21(2)18-27(35(57)58)48-33(55)29(38(3,4)5)49-31(53)26(20-22-10-6-11-23(51)19-22)47-32(54)28-14-9-17-50(28)34(56)25(13-8-16-45-37(42)43)46-30(52)24(39)12-7-15-44-36(40)41/h6,10-11,19,21,24-29,51H,7-9,12-18,20,39H2,1-5H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t24-,25-,26-,27-,28-,29+/m0/s1

Standard InChI Key:  WSLRCGORNUWWEU-VEIVPZTASA-N

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

Properties

Molecular Weight: 817.01

Molecular Weight (Monoisotopic): 816.4970

AlogP: -1.10

#Rotatable Bonds: 22

Polar Surface Area: 344.06

Molecular Species: ZWITTERION

HBA: 10

HBD: 13

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.09

CX Basic pKa: 11.72

CX LogP: -4.81

CX LogD: -5.50

Aromatic Rings: 1

Heavy Atoms: 58

QED Weighted: 0.04

Np Likeness Score: 0.33

References

1. Gonzalez S,Dumitrascuta M,Eiselt E,Louis S,Kunze L,Blasiol A,Vivancos M,Previti S,Dewolf E,Martin C,Tourwé D,Cavelier F,Gendron L,Sarret P,Spetea M,Ballet S.  (2020)  Optimized Opioid-Neurotensin Multitarget Peptides: From Design to Structure-Activity Relationship Studies.,  63  (21): [PMID:32902268] [10.1021/acs.jmedchem.0c01376]

Source

Source(1):

• Scientific Literature