ID: ALA2369550

Max Phase: Preclinical

Molecular Formula: C64H90N12O16

Molecular Weight: 1283.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@H](C)[C@H]1NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H]([C@H](C)CC)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N[C@H]([C@H](C)CC)C(=O)O[C@@H]5C)ccc(C)c4oc-3c(C)c(=O)c2N)[C@@H](C)OC1=O

Standard InChI:  InChI=1S/C64H90N12O16/c1-15-29(5)44-61(86)75-25-19-21-38(75)59(84)73(13)27-40(77)66-46(31(7)17-3)63(88)90-35(11)48(57(82)69-44)71-55(80)37-24-23-33(9)53-50(37)68-51-42(43(65)52(79)34(10)54(51)92-53)56(81)72-49-36(12)91-64(89)47(32(8)18-4)67-41(78)28-74(14)60(85)39-22-20-26-76(39)62(87)45(30(6)16-2)70-58(49)83/h23-24,29-32,35-36,38-39,44-49H,15-22,25-28,65H2,1-14H3,(H,66,77)(H,67,78)(H,69,82)(H,70,83)(H,71,80)(H,72,81)/t29-,30-,31-,32-,35-,36-,38+,39+,44-,45-,46-,47-,48+,49+/m1/s1

Standard InChI Key:  JYGSUMQCBWGNON-ZMUULUBKSA-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: 1283.49

Molecular Weight (Monoisotopic): 1282.6598

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