ID: ALA3276169

Max Phase: Preclinical

Molecular Formula: C60H84N14O14

Molecular Weight: 1225.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c2oc3c(C)ccc(C(=O)N[C@H]4CNC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]5CCCN5C(=O)[C@@H](C(C)C)NC4=O)c3nc-2c(C(=O)N[C@H]2CNC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]3CCCN3C(=O)[C@@H](C(C)C)NC2=O)c(N)c1=O

Standard InChI:  InChI=1S/C60H84N14O14/c1-27(2)42-59(86)73-21-15-17-36(73)57(84)69(11)25-38(75)71(13)46(29(5)6)55(82)62-23-34(52(79)67-42)64-51(78)33-20-19-31(9)49-44(33)66-45-40(41(61)48(77)32(10)50(45)88-49)54(81)65-35-24-63-56(83)47(30(7)8)72(14)39(76)26-70(12)58(85)37-18-16-22-74(37)60(87)43(28(3)4)68-53(35)80/h19-20,27-30,34-37,42-43,46-47H,15-18,21-26,61H2,1-14H3,(H,62,82)(H,63,83)(H,64,78)(H,65,81)(H,67,79)(H,68,80)/t34-,35-,36-,37-,42+,43+,46-,47-/m0/s1

Standard InChI Key:  TVNRGJHZMXWHCK-RGXAGSLWSA-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: 1225.42

Molecular Weight (Monoisotopic): 1224.6291

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. Moore S, Patel RP, Atherton E, Kondo M, Meienhofer J..  (1976)  Synthesis and some properties and antitumor effects of the actinomycin lactam analog, (di(1-L-alpha, beta-diaminopropionic))actinomycin D1.,  19  (6): [PMID:950643] [10.1021/jm00228a006]

Source

Source(1):

• Scientific Literature