ID: ALA2372236

Max Phase: Preclinical

Molecular Formula: C68H82N12O16

Molecular Weight: 1323.47

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](Cc5ccccc5)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](Cc3ccccc3)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/C68H82N12O16/c1-33(2)50-67(92)94-37(7)52(61(86)70-42(29-39-19-13-11-14-20-39)63(88)79-27-17-23-44(79)65(90)77(9)31-46(81)72-50)75-59(84)41-26-25-35(5)57-54(41)74-55-48(49(69)56(83)36(6)58(55)96-57)60(85)76-53-38(8)95-68(93)51(34(3)4)73-47(82)32-78(10)66(91)45-24-18-28-80(45)64(89)43(71-62(53)87)30-40-21-15-12-16-22-40/h11-16,19-22,25-26,33-34,37-38,42-45,50-53H,17-18,23-24,27-32,69H2,1-10H3,(H,70,86)(H,71,87)(H,72,81)(H,73,82)(H,75,84)(H,76,85)/t37-,38-,42-,43-,44+,45+,50+,51+,52+,53+/m1/s1

Standard InChI Key:  CZHQKJVMGLQJMX-VRTRDZRCSA-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: 1323.47

Molecular Weight (Monoisotopic): 1322.5972

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