ID: ALA4438723

Max Phase: Preclinical

Molecular Formula: C44H61ClFN11O8S

Molecular Weight: 958.56

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)NCCCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O

Standard InChI:  InChI=1S/C44H61ClFN11O8S/c1-25(2)37-42(64)54-32(23-35(47)58)39(61)55-33(43(65)57-19-5-7-34(57)41(63)50-17-3-4-18-51-44(48)49)24-66-20-6-8-36(59)52-30(21-26-9-13-28(45)14-10-26)38(60)53-31(40(62)56-37)22-27-11-15-29(46)16-12-27/h9-16,25,30-34,37H,3-8,17-24H2,1-2H3,(H2,47,58)(H,50,63)(H,52,59)(H,53,60)(H,54,64)(H,55,61)(H,56,62)(H4,48,49,51)/t30-,31-,32-,33-,34-,37-/m0/s1

Standard InChI Key:  YHANVBIORRRJHA-VGNPQVDOSA-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: 958.56

Molecular Weight (Monoisotopic): 957.4098

AlogP: 0.12

#Rotatable Bonds: 14

Polar Surface Area: 299.90

Molecular Species: BASE

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.38

CX Basic pKa: 11.48

CX LogP: -0.98

CX LogD: -2.66

Aromatic Rings: 2

Heavy Atoms: 66

QED Weighted: 0.07

Np Likeness Score: 0.03

References

1. Wiśniewski K, Qi S, Kraus J, Ly B, Srinivasan K, Tariga H, Croston G, La E, Wiśniewska H, Ortiz C, Laporte R, Rivière PJ, Neyer G, Hargrove DM, Schteingart CD..  (2019)  Discovery of Potent, Selective, and Short-Acting Peptidic V₂ Receptor Agonists.,  62  (10): [PMID:31022340] [10.1021/acs.jmedchem.9b00132]

Source

Source(1):

• Scientific Literature