ID: ALA3229635

Max Phase: Preclinical

Molecular Formula: C46H72N10O12S2

Molecular Weight: 1021.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(CC)(CC)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/C46H72N10O12S2/c1-8-25(6)37-43(66)55-38(26(7)57)44(67)52-31(20-34(47)59)40(63)53-32(45(68)56-17-11-12-33(56)42(65)51-29(18-24(4)5)39(62)49-22-35(48)60)23-69-70-46(9-2,10-3)21-36(61)50-30(41(64)54-37)19-27-13-15-28(58)16-14-27/h13-16,24-26,29-33,37-38,57-58H,8-12,17-23H2,1-7H3,(H2,47,59)(H2,48,60)(H,49,62)(H,50,61)(H,51,65)(H,52,67)(H,53,63)(H,54,64)(H,55,66)/t25-,26+,29-,30-,31-,32-,33-,37-,38-/m0/s1

Standard InChI Key:  STXDEOKBJBCRIS-YVIOIPOTSA-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: 1021.27

Molecular Weight (Monoisotopic): 1020.4773

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