ID: ALA3425594

Max Phase: Preclinical

Molecular Formula: C43H55FN12O7S

Molecular Weight: 903.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(=O)O

Standard InChI:  InChI=1S/C43H55FN12O7S/c44-27-15-13-25(14-16-27)21-33(55-38(59)34(52-36(57)23-28-7-6-20-64-28)22-26-24-51-30-9-2-1-8-29(26)30)37(58)53-31(10-3-17-49-42(45)46)40(61)56-19-5-12-35(56)39(60)54-32(41(62)63)11-4-18-50-43(47)48/h1-2,6-9,13-16,20,24,31-35,51H,3-5,10-12,17-19,21-23H2,(H,52,57)(H,53,58)(H,54,60)(H,55,59)(H,62,63)(H4,45,46,49)(H4,47,48,50)/t31-,32-,33-,34-,35-/m0/s1

Standard InChI Key:  ZIUQRBMVMQKRST-ZZTWKDBPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 903.05

Molecular Weight (Monoisotopic): 902.4021

AlogP: 0.94

#Rotatable Bonds: 23

Polar Surface Area: 313.60

Molecular Species: ZWITTERION

HBA: 9

HBD: 12

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.94

CX Basic pKa: 11.59

CX LogP: -1.60

CX LogD: -3.21

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.03

Np Likeness Score: -0.54

References

1. Takayama K, Mori K, Sohma Y, Taketa K, Taguchi A, Yakushiji F, Minamino N, Miyazato M, Kangawa K, Hayashi Y..  (2015)  Discovery of potent hexapeptide agonists to human neuromedin u receptor 1 and identification of their serum metabolites.,  6  (3): [PMID:25815150] [10.1021/ml500494j]

Source

Source(1):

• Scientific Literature