ID: ALA129301

Max Phase: Preclinical

Molecular Formula: C40H66N8O10

Molecular Weight: 819.01

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C40H66N8O10/c1-22(2)14-27(20-48(33(51)16-24(5)6)31(36(42)54)15-23(3)4)44-32(50)19-43-40(58)35(25(7)8)47-38(56)29(17-26-12-10-9-11-13-26)45-39(57)30(21-49)46-37(55)28(41)18-34(52)53/h9-13,22-25,27-31,35,49H,14-21,41H2,1-8H3,(H2,42,54)(H,43,58)(H,44,50)(H,45,57)(H,46,55)(H,47,56)(H,52,53)/t27-,28-,29-,30-,31-,35-/m0/s1

Standard InChI Key:  PAGKTZVACGXGNS-LMOUFGHUSA-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: 819.01

Molecular Weight (Monoisotopic): 818.4902

AlogP: -0.44

#Rotatable Bonds: 26

Polar Surface Area: 292.45

Molecular Species: ACID

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.67

CX Basic pKa: 8.23

CX LogP: -2.44

CX LogD: -2.50

Aromatic Rings: 1

Heavy Atoms: 58

QED Weighted: 0.06

Np Likeness Score: -0.15

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