ID: ALA5176703

Max Phase: Preclinical

Molecular Formula: C58H77N3O9

Molecular Weight: 960.27

Representations

Canonical SMILES:  C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C(=O)C(C)=C(OC)C5=O)[C@H](O[C@H]5CC[C@@]6(C)C(=CC[C@H]7C8C[C@H]([C@H](C)CCCC(C)C)C[C@@]8(C)CC[C@@H]76)C5)[C@@H]([C@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C2=O

Standard InChI:  InChI=1S/C58H77N3O9/c1-13-30(4)56(66)69-28-43-44-38(49(62)32(6)53(67-11)51(44)64)25-41-47-45-46(50(63)33(7)54(68-12)52(45)65)55(48(60(47)10)42(27-59)61(41)43)70-36-19-22-58(9)35(24-36)17-18-37-39(58)20-21-57(8)26-34(23-40(37)57)31(5)16-14-15-29(2)3/h13,17,29,31,34,36-37,39-43,47-48,55H,14-16,18-26,28H2,1-12H3/b30-13-/t31-,34+,36+,37-,39+,40?,41+,42+,43+,47+,48-,55+,57-,58+/m1/s1

Standard InChI Key:  RIQBPMCJZHCTLI-CFTIJBTLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 960.27

Molecular Weight (Monoisotopic): 959.5660

AlogP: 9.06

#Rotatable Bonds: 12

Polar Surface Area: 152.54

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 2.69

CX LogP: 10.04

CX LogD: 10.04

Aromatic Rings: 0

Heavy Atoms: 70

QED Weighted: 0.08

Np Likeness Score: 2.14

References

1. Fang Y, Li H, Ji B, Cheng K, Wu B, Li Z, Zheng C, Hua H, Li D..  (2021)  Renieramycin-type alkaloids from marine-derived organisms: Synthetic chemistry, biological activity and structural modification.,  210  [PMID:33333398] [10.1016/j.ejmech.2020.113092]

Source

Source(1):

• Scientific Literature