ID: ALA3349469

Max Phase: Preclinical

Molecular Formula: C54H79N11O13S2

Molecular Weight: 1154.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O

Standard InChI:  InChI=1S/C54H79N11O13S2/c1-5-30(2)44-51(75)64-45(31(3)66)52(76)61-39(27-42(56)68)48(72)62-40(29-79-80-54(21-7-6-8-22-54)28-43(69)58-38(49(73)63-44)26-33-15-19-35(78-4)20-16-33)53(77)65-24-10-12-41(65)50(74)59-36(11-9-23-55)47(71)60-37(46(57)70)25-32-13-17-34(67)18-14-32/h13-20,30-31,36-41,44-45,66-67H,5-12,21-29,55H2,1-4H3,(H2,56,68)(H2,57,70)(H,58,69)(H,59,74)(H,60,71)(H,61,76)(H,62,72)(H,63,73)(H,64,75)/t30-,31+,36-,37-,38-,39-,40-,41-,44-,45-/m0/s1

Standard InChI Key:  XNFZULVFMCTJAC-YKVWRKJBSA-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: 1154.42

Molecular Weight (Monoisotopic): 1153.5300

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Manning M, Cheng LL, Klis WA, Balaspiri L, Olma A, Sawyer WH, Wo NC, Chan WY..  (1995)  Effects of a D-Cys6/L-Cys6 interchange in nonselective and selective vasopressin and oxytocin antagonists.,  38  (10): [PMID:7752199] [10.1021/jm00010a020]

Source

Source(1):

• Scientific Literature