ID: ALA3229639

Max Phase: Preclinical

Molecular Formula: C45H70N10O12S2

Molecular Weight: 1007.25

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C45H70N10O12S2/c1-9-24(4)36-42(64)54-37(25(5)56)43(65)51-30(19-33(46)57)39(61)52-31(44(66)55-16-10-11-32(55)41(63)50-28(17-23(2)3)38(60)48-21-34(47)58)22-68-69-45(6,7)20-35(59)49-29(40(62)53-36)18-26-12-14-27(67-8)15-13-26/h12-15,23-25,28-32,36-37,56H,9-11,16-22H2,1-8H3,(H2,46,57)(H2,47,58)(H,48,60)(H,49,59)(H,50,63)(H,51,65)(H,52,61)(H,53,62)(H,54,64)/t24-,25+,28-,29-,30-,31-,32-,36-,37-/m0/s1

Standard InChI Key:  ZXHAQJSRGRIXJY-NJKKOLJHSA-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: 1007.25

Molecular Weight (Monoisotopic): 1006.4616

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