ID: ALA340847

Max Phase: Preclinical

Molecular Formula: C35H57N7O9

Molecular Weight: 719.88

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NCCCC(=O)O)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C35H57N7O9/c1-20(2)15-24(31(36)47)40-32(48)25(16-21(3)4)39-28(44)18-38-35(51)30(22(5)6)42-33(49)26(17-23-11-8-7-9-12-23)41-34(50)27(19-43)37-14-10-13-29(45)46/h7-9,11-12,20-22,24-27,30,37,43H,10,13-19H2,1-6H3,(H2,36,47)(H,38,51)(H,39,44)(H,40,48)(H,41,50)(H,42,49)(H,45,46)/t24-,25-,26-,27-,30-/m0/s1

Standard InChI Key:  OKXLCQCBXLVKMG-DJNSEWAMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 719.88

Molecular Weight (Monoisotopic): 719.4218

AlogP: -0.67

#Rotatable Bonds: 24

Polar Surface Area: 258.15

Molecular Species: ACID

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.19

CX Basic pKa: 8.34

CX LogP: -2.67

CX LogD: -2.71

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.06

Np Likeness Score: -0.12

References

1. Harbeson SL, Shatzer SA, Le TB, Buck SH..  (1992)  A new class of high affinity ligands for the neurokinin A NK2 receptor: psi (CH2NR) reduced peptide bond analogues of neurokinin A4-10.,  35  (21): [PMID:1331450] [10.1021/jm00099a024]

Source

Source(1):

• Scientific Literature