ID: ALA3350126

Max Phase: Preclinical

Molecular Formula: C48H74N12O12S2

Molecular Weight: 1075.33

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C48H74N12O12S2/c1-4-27(2)40-46(71)55-31(16-17-36(50)62)42(67)56-32(23-37(51)63)43(68)57-33(47(72)60-21-9-11-34(60)44(69)54-30(10-8-20-49)41(66)53-25-38(52)64)26-73-74-48(18-6-5-7-19-48)24-39(65)59(3)35(45(70)58-40)22-28-12-14-29(61)15-13-28/h12-15,27,30-35,40,61H,4-11,16-26,49H2,1-3H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,66)(H,54,69)(H,55,71)(H,56,67)(H,57,68)(H,58,70)/t27-,30-,31-,32-,33+,34-,35-,40-/m0/s1

Standard InChI Key:  FEIVHZFHJGKMRY-JTFGDAGXSA-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: 1075.33

Molecular Weight (Monoisotopic): 1074.4991

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