ID: ALA2372235

Max Phase: Preclinical

Molecular Formula: C60H82N12O16

Molecular Weight: 1227.38

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O

Standard InChI:  InChI=1S/C60H82N12O16/c1-25(2)40-57(82)71-21-15-17-34(71)55(80)69(13)23-36(73)62-42(27(5)6)59(84)86-31(11)44(53(78)65-40)67-51(76)33-20-19-29(9)49-46(33)64-47-38(39(61)48(75)30(10)50(47)88-49)52(77)68-45-32(12)87-60(85)43(28(7)8)63-37(74)24-70(14)56(81)35-18-16-22-72(35)58(83)41(26(3)4)66-54(45)79/h19-20,25-28,31-32,34-35,40-45H,15-18,21-24,61H2,1-14H3,(H,62,73)(H,63,74)(H,65,78)(H,66,79)(H,67,76)(H,68,77)/t31-,32-,34+,35+,40-,41-,42-,43-,44+,45+/m1/s1

Standard InChI Key:  HEJXSMGRRQYVQN-BFQZCJNESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1227.38

Molecular Weight (Monoisotopic): 1226.5972

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. Kim HK, Nam JY, Han MY, Son KH, Choi JD, Kwon BM, Takusagawa HL, Huang Y, Takusagawa F..  (2000)  Natural and synthetic analogues of actinomycin D as Grb2-SH2 domain blockers.,  10  (13): [PMID:10888331] [10.1016/s0960-894x(00)00258-4]

Source

Source(1):

• Scientific Literature