(2S)-2-[[(2S)-5-guanidino-2-[[(2S)-1-[(2S)-5-guanidino-2-[[(3S)-2-[2-(2-naphthyloxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide

ID: ALA4757331

Chembl Id: CHEMBL4757331

PubChem CID: 162657195

Max Phase: Preclinical

Molecular Formula: C43H57N13O8

Molecular Weight: 884.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)COc1ccc2ccccc2c1)C(=O)N[C@@H](CC(N)=O)C(N)=O

Standard InChI:  InChI=1S/C43H57N13O8/c44-35(57)22-32(37(45)59)54-38(60)30(12-5-17-50-42(46)47)52-39(61)33-14-7-19-55(33)41(63)31(13-6-18-51-43(48)49)53-40(62)34-21-27-10-3-4-11-28(27)23-56(34)36(58)24-64-29-16-15-25-8-1-2-9-26(25)20-29/h1-4,8-11,15-16,20,30-34H,5-7,12-14,17-19,21-24H2,(H2,44,57)(H2,45,59)(H,52,61)(H,53,62)(H,54,60)(H4,46,47,50)(H4,48,49,51)/t30-,31-,32-,33-,34-/m0/s1

Standard InChI Key:  AWESKBBRYFJONE-LJADHVKFSA-N

Alternative Forms

1. Parent:

   

   ALA4757331

   ---

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: 884.01

Molecular Weight (Monoisotopic): 883.4453

AlogP: -1.50

#Rotatable Bonds: 21

Polar Surface Area: 347.13

Molecular Species: BASE

HBA: 10

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 21

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.81

CX Basic pKa: 11.82

CX LogP: -3.15

CX LogD: -7.39

Aromatic Rings: 3

Heavy Atoms: 64

QED Weighted: 0.03

Np Likeness Score: -0.38

References

1. Takayama K,Mori K,Asari T,Sohma Y,Nomura E,Sasaki Y,Taguchi A,Taniguchi A,Miyazato M,Minamino N,Kangawa K,Hayashi Y.  (2020)  Design and synthesis of peptidic partial agonists of human neuromedin U receptor 1 with enhanced serum stability.,  30  (18): [PMID:32721452] [10.1016/j.bmcl.2020.127436]

Source

Source(1):

• Scientific Literature