ID: ALA2369551

Max Phase: Preclinical

Molecular Formula: C62H86N12O16

Molecular Weight: 1255.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@H](C)[C@H]1NC(=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(C)C)C(=O)O[C@@H]5C)ccc(C)c4oc-3c(C)c(=O)c2N)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C62H86N12O16/c1-15-29(7)44-59(84)73-23-17-19-36(73)57(82)71(13)25-38(75)64-42(27(3)4)61(86)88-33(11)46(55(80)67-44)69-53(78)35-22-21-31(9)51-48(35)66-49-40(41(63)50(77)32(10)52(49)90-51)54(79)70-47-34(12)89-62(87)43(28(5)6)65-39(76)26-72(14)58(83)37-20-18-24-74(37)60(85)45(30(8)16-2)68-56(47)81/h21-22,27-30,33-34,36-37,42-47H,15-20,23-26,63H2,1-14H3,(H,64,75)(H,65,76)(H,67,80)(H,68,81)(H,69,78)(H,70,79)/t29-,30-,33-,34-,36+,37+,42+,43+,44-,45-,46+,47+/m1/s1

Standard InChI Key:  HFFOYFOCZZLABB-JPTGENBPSA-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: 1255.44

Molecular Weight (Monoisotopic): 1254.6285

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