ID: ALA3229640

Max Phase: Preclinical

Molecular Formula: C45H68N12O13S2

Molecular Weight: 1049.24

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C45H68N12O13S2/c1-6-24(4)37-43(67)51-27(13-14-33(46)58)39(63)52-30(20-34(47)59)40(64)54-31(22-72-71-17-15-35(60)50-29(41(65)56-37)19-25-9-11-26(70-5)12-10-25)44(68)57-16-7-8-32(57)42(66)53-28(18-23(2)3)38(62)49-21-36(61)55-45(48)69/h9-12,23-24,27-32,37H,6-8,13-22H2,1-5H3,(H2,46,58)(H2,47,59)(H,49,62)(H,50,60)(H,51,67)(H,52,63)(H,53,66)(H,54,64)(H,56,65)(H3,48,55,61,69)/t24-,27-,28-,29-,30-,31-,32-,37-/m0/s1

Standard InChI Key:  NWNAUIOVNROLRB-VNHOCEMUSA-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: 1049.24

Molecular Weight (Monoisotopic): 1048.4470

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. Lowbridge J, Manning M, Seto J, Haldar J, Sawyer WH..  (1979)  Synthetic antagonists of in vivo responses by the rat uterus to oxytocin.,  22  (5): [PMID:458806] [10.1021/jm00191a019]

Source

Source(1):

• Scientific Literature