ID: ALA4563398

Max Phase: Preclinical

Molecular Formula: C55H87N3O13

Molecular Weight: 998.31

Molecule Type: Unknown

Representations

Canonical SMILES:  CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)C(N3CCN(CCO)C3=O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O

Standard InChI:  InChI=1S/C55H87N3O13/c1-34-15-11-10-12-16-36(3)44(58-26-25-56(27-28-59)54(58)66)33-42-21-19-40(7)55(67,71-42)51(63)52(64)57-24-14-13-17-43(57)53(65)70-46(37(4)31-41-20-22-45(60)47(32-41)68-8)23-18-35(2)30-39(6)49(62)50(69-9)48(61)38(5)29-34/h10-12,15-16,30,34-35,37-38,40-47,49-50,59-60,62,67H,13-14,17-29,31-33H2,1-9H3/b12-10+,15-11+,36-16+,39-30+/t34-,35+,37-,38-,40-,41+,42+,43+,44?,45-,46+,47-,49-,50+,55-/m1/s1

Standard InChI Key:  HZGNNLZIIASQPE-QVKDGJRMSA-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: 998.31

Molecular Weight (Monoisotopic): 997.6239

AlogP: 6.09

#Rotatable Bonds: 8

Polar Surface Area: 212.91

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: 6.76

CX LogD: 6.76

Aromatic Rings: 0

Heavy Atoms: 71

QED Weighted: 0.12

Np Likeness Score: 1.55

References

1. Abdel-Magid AF..  (2019)  Rapalogs Potential as Practical Alternatives to Rapamycin.,  10  (6): [PMID:31223435] [10.1021/acsmedchemlett.9b00215]

Source

Source(1):

• Scientific Literature