ID: ALA3229638

Max Phase: Preclinical

Molecular Formula: C46H71N11O12S2

Molecular Weight: 1034.27

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](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C46H71N11O12S2/c1-8-25(4)38-44(67)52-28(15-16-34(47)58)40(63)53-31(20-35(48)59)41(64)55-32(45(68)57-17-9-10-33(57)43(66)54-29(18-24(2)3)39(62)50-22-36(49)60)23-70-71-46(5,6)21-37(61)51-30(42(65)56-38)19-26-11-13-27(69-7)14-12-26/h11-14,24-25,28-33,38H,8-10,15-23H2,1-7H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,67)(H,53,63)(H,54,66)(H,55,64)(H,56,65)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1

Standard InChI Key:  BSYMJBOYGSOMOO-DTRKZRJBSA-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: 1034.27

Molecular Weight (Monoisotopic): 1033.4725

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