ID: ALA4855178

Max Phase: Preclinical

Molecular Formula: C85H120N22O16

Molecular Weight: 1706.03

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)NC(Cc1ccccc1)(Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C85H120N22O16/c1-4-5-29-59(72(112)102-64(43-55-27-16-26-54-25-12-13-28-57(54)55)78(118)105-85(82(122)123,45-52-21-8-6-9-22-52)46-53-23-10-7-11-24-53)98-79(119)67-33-19-40-106(67)70(110)48-94-71(111)58(30-14-15-37-86)97-76(116)65(44-56-47-91-50-95-56)103-77(117)66(49-108)104-75(115)63(42-51(2)3)101-73(113)60(31-17-38-92-83(87)88)99-80(120)68-34-20-41-107(68)81(121)62(32-18-39-93-84(89)90)100-74(114)61-35-36-69(109)96-61/h6-13,16,21-28,47,50-51,58-68,108H,4-5,14-15,17-20,29-46,48-49,86H2,1-3H3,(H,91,95)(H,94,111)(H,96,109)(H,97,116)(H,98,119)(H,99,120)(H,100,114)(H,101,113)(H,102,112)(H,103,117)(H,104,115)(H,105,118)(H,122,123)(H4,87,88,92)(H4,89,90,93)/t58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-/m0/s1

Standard InChI Key:  GJQKQLDXZMPCHV-XICQEPNKSA-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: 1706.03

Molecular Weight (Monoisotopic): 1704.9253

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Trân K, Van Den Hauwe R, Sainsily X, Couvineau P, Côté J, Simard L, Echevarria M, Murza A, Serre A, Théroux L, Saibi S, Haroune L, Longpré JM, Lesur O, Auger-Messier M, Spino C, Bouvier M, Sarret P, Ballet S, Marsault É..  (2021)  Constraining the Side Chain of C-Terminal Amino Acids in Apelin-13 Greatly Increases Affinity, Modulates Signaling, and Improves the Pharmacokinetic Profile.,  64  (9.0): [PMID:33524256] [10.1021/acs.jmedchem.0c01941]

Source

Source(1):

• Scientific Literature