ID: ALA408005

Max Phase: Preclinical

Molecular Formula: C62H87N13O18

Molecular Weight: 1302.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c2oc3c(C)c(O)c(N)c(C(=O)N4OC(=O)[C@H](C(C)C)N(C)C(=O)CCNC(=O)[C@@H]5CCCN5C(=O)[C@H](C(C)C)NC(=O)[C@@H]4[C@@H](C)O)c3nc-2c(C(=O)N2OC(=O)[C@H](C(C)C)N(C)C(=O)CCNC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@@H]2[C@@H](C)O)cc1=N

Standard InChI:  InChI=1S/C62H87N13O18/c1-26(2)42-59(87)72-23-15-17-36(72)53(81)65-21-19-38(78)70(13)46(28(5)6)61(89)92-74(48(32(11)76)55(83)68-42)57(85)34-25-35(63)30(9)51-44(34)67-45-40(41(64)50(80)31(10)52(45)91-51)58(86)75-49(33(12)77)56(84)69-43(27(3)4)60(88)73-24-16-18-37(73)54(82)66-22-20-39(79)71(14)47(29(7)8)62(90)93-75/h25-29,32-33,36-37,42-43,46-49,63,76-77,80H,15-24,64H2,1-14H3,(H,65,81)(H,66,82)(H,68,83)(H,69,84)/t32-,33-,36+,37+,42+,43+,46+,47+,48+,49+/m1/s1

Standard InChI Key:  ZQLPSKVKBQXPQP-BNUPIMQWSA-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: 1302.45

Molecular Weight (Monoisotopic): 1301.6292

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. Brennan TF, Sengupta SK..  (1983)  DNA binding studies of 7-bulky-substituted actinomycin analogues.,  26  (3): [PMID:6827565] [10.1021/jm00357a025]

Source

Source(1):

• Scientific Literature