ID: ALA2371280

Max Phase: Preclinical

Molecular Formula: C45H70N12O12S2

Molecular Weight: 1035.26

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C45H70N12O12S2/c1-7-24(4)37-44(68)50-28(14-15-34(47)59)40(64)52-31(19-35(48)60)41(65)54-32(22-71-70-21-27(46)38(62)51-30(42(66)55-37)18-25-10-12-26(58)13-11-25)45(69)57-16-8-9-33(57)43(67)53-29(17-23(2)3)39(63)49-20-36(61)56(5)6/h10-13,23-24,27-33,37,58H,7-9,14-22,46H2,1-6H3,(H2,47,59)(H2,48,60)(H,49,63)(H,50,68)(H,51,62)(H,52,64)(H,53,67)(H,54,65)(H,55,66)/t24-,27-,28-,29-,30-,31-,32-,33-,37-/m0/s1

Standard InChI Key:  JQKQPWXVFJENAN-XTDTXPIQSA-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: 1035.26

Molecular Weight (Monoisotopic): 1034.4678

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. Ting YF, Smith CW, Stahl GL, Walter R, Cordopatis P, Theodoropoulos D..  (1980)  Effect of changing the COOH-terminal amide group present in the hydrophilic cluster of oxytocin to dimethylamide.,  23  (6): [PMID:7392037] [10.1021/jm00180a026]

Source

Source(1):

• Scientific Literature