ID: ALA4781562

Max Phase: Preclinical

Molecular Formula: C48H61N13O8

Molecular Weight: 948.10

Molecule Type: Unknown

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(-c2ccccc2)cc1)NC(=O)COc1ccc2ccccc2c1)C(=O)N[C@@H](CC(N)=O)C(N)=O

Standard InChI:  InChI=1S/C48H61N13O8/c49-40(62)27-37(42(50)64)60-43(65)35(13-6-22-55-47(51)52)58-45(67)39-15-8-24-61(39)46(68)36(14-7-23-56-48(53)54)59-44(66)38(25-29-16-18-32(19-17-29)30-9-2-1-3-10-30)57-41(63)28-69-34-21-20-31-11-4-5-12-33(31)26-34/h1-5,9-12,16-21,26,35-39H,6-8,13-15,22-25,27-28H2,(H2,49,62)(H2,50,64)(H,57,63)(H,58,67)(H,59,66)(H,60,65)(H4,51,52,55)(H4,53,54,56)/t35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  XMSGFPDGLSMLQN-MQDBWYGVSA-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: 948.10

Molecular Weight (Monoisotopic): 947.4766

AlogP: -0.05

#Rotatable Bonds: 25

Polar Surface Area: 355.92

Molecular Species: BASE

HBA: 10

HBD: 12

#RO5 Violations: 2

HBA (Lipinski): 21

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.72

CX Basic pKa: 11.85

CX LogP: -1.54

CX LogD: -5.72

Aromatic Rings: 4

Heavy Atoms: 69

QED Weighted: 0.02

Np Likeness Score: -0.29

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