ID: ALA2370642

Max Phase: Preclinical

Molecular Formula: C48H69N9O9S2

Molecular Weight: 980.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N3CCC[C@H]3C(=O)NCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1

Standard InChI:  InChI=1S/C48H69N9O9S2/c1-4-66-33-17-15-32(16-18-33)25-34-42(60)53-35(24-31-12-7-5-8-13-31)44(62)56-41(30(2)3)46(64)54-36(26-39(50)58)43(61)55-37(47(65)57-23-11-14-38(57)45(63)51-22-21-49)28-67-29-68-48(27-40(59)52-34)19-9-6-10-20-48/h5,7-8,12-13,15-18,30,34-38,41H,4,6,9-11,14,19-29,49H2,1-3H3,(H2,50,58)(H,51,63)(H,52,59)(H,53,60)(H,54,64)(H,55,61)(H,56,62)/t34-,35-,36-,37-,38+,41+/m1/s1

Standard InChI Key:  PBKKTMNDHMKKAM-OHGCLKBRSA-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: 980.27

Molecular Weight (Monoisotopic): 979.4660

AlogP: 1.42

#Rotatable Bonds: 13

Polar Surface Area: 273.25

Molecular Species: BASE

HBA: 12

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.54

CX Basic pKa: 9.16

CX LogP: 0.78

CX LogD: -0.97

Aromatic Rings: 2

Heavy Atoms: 68

QED Weighted: 0.14

Np Likeness Score: 0.27

References

1. Callahan JF, Ashton-Shue D, Bryan HG, Bryan WM, Heckman GD, Kinter LB, McDonald JE, Moore ML, Schmidt DB, Silvestri JS..  (1989)  Structure-activity relationships of novel vasopressin antagonists containing C-terminal diaminoalkanes and (aminoalkyl)guanidines.,  32  (2): [PMID:2521519] [10.1021/jm00122a017]

Source

Source(1):

• Scientific Literature